Subjects -> PHYSICS (Total: 857 journals)
    - ELECTRICITY AND MAGNETISM (10 journals)
    - MECHANICS (22 journals)
    - NUCLEAR PHYSICS (53 journals)
    - OPTICS (92 journals)
    - PHYSICS (625 journals)
    - SOUND (25 journals)
    - THERMODYNAMICS (30 journals)

PHYSICS (625 journals)            First | 1 2 3 4 | Last

Showing 201 - 400 of 741 Journals sorted alphabetically
International Journal of Astronomy and Astrophysics     Open Access   (Followers: 36)
International Journal of Biological, Physical and Chemical Studies     Open Access  
International Journal of Computational Materials Science and Surface Engineering     Hybrid Journal   (Followers: 7)
International Journal of Damage Mechanics     Hybrid Journal   (Followers: 5)
International Journal of Engineering and Applied Physics     Open Access  
International Journal of Fatigue     Hybrid Journal   (Followers: 41)
International Journal of Fracture     Hybrid Journal   (Followers: 14)
International Journal of Geometric Methods in Modern Physics     Hybrid Journal   (Followers: 2)
International Journal of Geophysics     Open Access   (Followers: 5)
International Journal of Heat and Fluid Flow     Hybrid Journal   (Followers: 41)
International Journal of Low Radiation     Hybrid Journal  
International Journal of Low-Carbon Technologies     Open Access   (Followers: 1)
International Journal of Mass Spectrometry     Hybrid Journal   (Followers: 17)
International Journal of Material Forming     Hybrid Journal   (Followers: 1)
International Journal of Materials and Product Technology     Hybrid Journal   (Followers: 2)
International Journal of Mechanical Sciences     Hybrid Journal   (Followers: 14)
International Journal of Mechanics and Materials in Design     Hybrid Journal   (Followers: 7)
International Journal of Medical Physics, Clinical Engineering and Radiation Oncology     Open Access   (Followers: 11)
International Journal of Microstructure and Materials Properties     Hybrid Journal   (Followers: 7)
International Journal of Microwave Science and Technology     Open Access   (Followers: 12)
International Journal of Modeling, Simulation, and Scientific Computing     Hybrid Journal   (Followers: 3)
International Journal of Modern Physics A     Hybrid Journal   (Followers: 15)
International Journal of Modern Physics B     Hybrid Journal   (Followers: 12)
International Journal of Modern Physics C     Hybrid Journal   (Followers: 14)
International Journal of Modern Physics D     Hybrid Journal   (Followers: 13)
International Journal of Modern Physics E     Hybrid Journal   (Followers: 13)
International Journal of Multiphysics     Open Access  
International Journal of Nanomanufacturing     Hybrid Journal  
International Journal of Nanoscience     Hybrid Journal  
International Journal of Nanotechnology     Hybrid Journal   (Followers: 9)
International Journal of Non-Linear Mechanics     Hybrid Journal   (Followers: 8)
International Journal of Nonlinear Dynamics and Control     Hybrid Journal   (Followers: 6)
International Journal of Physics     Open Access   (Followers: 10)
International Journal of PIXE     Hybrid Journal  
International Journal of Plasticity     Hybrid Journal   (Followers: 7)
International Journal of Quantum Information     Hybrid Journal   (Followers: 6)
International Journal of Self-Propagating High-Temperature Synthesis     Hybrid Journal  
International Journal of Solids and Structures     Hybrid Journal   (Followers: 14)
International Journal of Surface Science and Engineering     Hybrid Journal   (Followers: 6)
International Journal of Theoretical and Applied Multiscale Mechanics     Hybrid Journal   (Followers: 3)
International Journal of Theoretical and Mathematical Physics     Open Access   (Followers: 13)
International Journal of Theoretical Physics     Hybrid Journal   (Followers: 17)
International Journal of Thermal Sciences     Hybrid Journal   (Followers: 18)
International Journal on Smart Sensing and Intelligent Systems     Open Access  
International Letters of Chemistry, Physics and Astronomy     Open Access   (Followers: 8)
International Materials Reviews     Hybrid Journal   (Followers: 15)
Iranian Journal of Medical Physics     Open Access  
Iranian Journal of Science and Technology, Transactions A : Science     Hybrid Journal  
Ironmaking & Steelmaking     Hybrid Journal   (Followers: 4)
Izvestiya, Atmospheric and Oceanic Physics     Full-text available via subscription   (Followers: 1)
Izvestiya, Physics of the Solid Earth     Hybrid Journal   (Followers: 2)
Jambura Physics Journal     Open Access  
JETP Letters     Hybrid Journal   (Followers: 3)
Journal of Adhesion Science and Technology     Hybrid Journal   (Followers: 10)
Journal of Advanced Physics     Full-text available via subscription   (Followers: 13)
Journal of Advances in Physics     Open Access   (Followers: 13)
Journal of Applied Mathematics and Physics     Open Access   (Followers: 9)
Journal of Applied Mechanics and Technical Physics     Hybrid Journal   (Followers: 7)
Journal of Applied Physics     Hybrid Journal   (Followers: 69)
Journal of Applied Spectroscopy     Hybrid Journal   (Followers: 9)
Journal of Astrophysics     Open Access   (Followers: 33)
Journal of Astrophysics and Astronomy     Open Access   (Followers: 58)
Journal of Building Physics     Hybrid Journal   (Followers: 1)
Journal of Chromatographic Science     Hybrid Journal   (Followers: 15)
Journal of Complex Networks     Hybrid Journal   (Followers: 1)
Journal of Composite Materials     Hybrid Journal   (Followers: 243)
Journal of Computational and Theoretical Transport     Hybrid Journal   (Followers: 2)
Journal of Computational Methods in Physics     Open Access   (Followers: 8)
Journal of Computational Physics     Hybrid Journal   (Followers: 59)
Journal of Computational Physics : X     Open Access   (Followers: 1)
Journal of Contemporary Physics (Armenian Academy of Sciences)     Hybrid Journal   (Followers: 9)
Journal of Dynamic Systems, Measurement, and Control     Full-text available via subscription   (Followers: 14)
Journal of Elasticity     Hybrid Journal   (Followers: 7)
Journal of Electron Spectroscopy and Related Phenomena     Hybrid Journal   (Followers: 3)
Journal of Electronic Materials     Hybrid Journal   (Followers: 3)
Journal of Electronics Cooling and Thermal Control     Open Access   (Followers: 9)
Journal of Engineering Materials and Technology     Full-text available via subscription   (Followers: 17)
Journal of Engineering Physics and Thermophysics     Hybrid Journal   (Followers: 2)
Journal of Experimental and Theoretical Physics     Hybrid Journal   (Followers: 4)
Journal of Experimental Physics     Open Access   (Followers: 3)
Journal of Fire Sciences     Hybrid Journal   (Followers: 6)
Journal of Geometry and Physics     Full-text available via subscription   (Followers: 2)
Journal of Geophysical Research : Space Physics     Full-text available via subscription   (Followers: 136)
Journal of Gravity     Open Access   (Followers: 4)
Journal of High Energy Astrophysics     Full-text available via subscription   (Followers: 25)
Journal of High Energy Physics     Hybrid Journal   (Followers: 17)
Journal of High Energy Physics, Gravitation and Cosmology     Open Access   (Followers: 2)
Journal of Hydrogels     Full-text available via subscription  
Journal of Hyperspectral Remote Sensing     Open Access   (Followers: 23)
Journal of Imaging     Open Access   (Followers: 3)
Journal of Information Display     Open Access   (Followers: 1)
Journal of Intelligent Material Systems and Structures     Hybrid Journal   (Followers: 8)
Journal of Lightwave Technology     Hybrid Journal   (Followers: 14)
Journal of Low Frequency Noise, Vibration and Active Control     Open Access   (Followers: 8)
Journal of Luminescence     Hybrid Journal   (Followers: 2)
Journal of Materials Engineering and Performance     Hybrid Journal   (Followers: 22)
Journal of Materials Physics and Chemistry     Open Access   (Followers: 7)
Journal of Materials Science     Hybrid Journal   (Followers: 25)
Journal of Materials Science : Materials in Electronics     Hybrid Journal   (Followers: 2)
Journal of Materials Science : Materials in Medicine     Hybrid Journal   (Followers: 1)
Journal of Mathematical Fluid Mechanics     Hybrid Journal   (Followers: 10)
Journal of Mathematical Physics     Hybrid Journal   (Followers: 25)
Journal of Medical Imaging and Health Informatics     Full-text available via subscription  
Journal of Medical Ultrasonics     Hybrid Journal   (Followers: 2)
Journal of Micro/Nanolithography MEMS and MOEMS     Hybrid Journal   (Followers: 24)
Journal of Molecular Spectroscopy     Hybrid Journal   (Followers: 6)
Journal of Motor Behavior     Hybrid Journal   (Followers: 8)
Journal of Multiscale Modeling     Hybrid Journal   (Followers: 1)
Journal of Nepal Physical Society     Open Access  
Journal of Nondestructive Evaluation     Hybrid Journal   (Followers: 11)
Journal of Nonlinear Dynamics     Open Access   (Followers: 6)
Journal of Nonlinear Mathematical Physics     Hybrid Journal   (Followers: 2)
Journal of Nuclear Physics, Material Sciences, Radiation and Applications     Open Access   (Followers: 6)
Journal of Optics     Hybrid Journal   (Followers: 17)
Journal of Photonics for Energy     Hybrid Journal   (Followers: 2)
Journal of Physical and Chemical Reference Data     Hybrid Journal   (Followers: 4)
Journal of Physical Chemistry B     Hybrid Journal   (Followers: 48)
Journal of Physical Chemistry C     Hybrid Journal   (Followers: 36)
Journal of Physical Oceanography     Hybrid Journal   (Followers: 18, SJR: 2.461, CiteScore: 3)
Journal of Physical Organic Chemistry     Hybrid Journal   (Followers: 8)
Journal of Physics and Chemistry of Solids     Hybrid Journal   (Followers: 3)
Journal of Plasma Physics     Hybrid Journal   (Followers: 21)
Journal of Polymer Science Part B: Polymer Physics     Hybrid Journal   (Followers: 22)
Journal of Porous Materials     Hybrid Journal   (Followers: 4)
Journal of Porphyrins and Phthalocyanines     Hybrid Journal   (Followers: 1)
Journal of Quantitative Spectroscopy and Radiative Transfer     Hybrid Journal   (Followers: 3)
Journal of Reinforced Plastics and Composites     Hybrid Journal   (Followers: 30)
Journal of Rheology     Full-text available via subscription   (Followers: 7)
Journal of Sandwich Structures and Materials     Hybrid Journal   (Followers: 4)
Journal of Scientific Research     Open Access  
Journal of Sensors     Open Access   (Followers: 25)
Journal of Sol-Gel Science and Technology     Hybrid Journal  
Journal of Solid State Physics     Open Access   (Followers: 8)
Journal of Spectroscopy     Open Access   (Followers: 6)
Journal of Superconductivity and Novel Magnetism     Partially Free   (Followers: 1)
Journal of Synchrotron Radiation     Open Access   (Followers: 3)
Journal of the American Society for Mass Spectrometry     Hybrid Journal   (Followers: 32)
Journal of the ICRU     Hybrid Journal  
Journal of the Korean Physical Society     Partially Free  
Journal of the Physical Society of Japan     Hybrid Journal   (Followers: 2)
Journal of Theoretical and Applied Physics     Open Access   (Followers: 9)
Journal of Tissue Engineering     Open Access   (Followers: 6)
Journal of Ultrasound in Medicine     Full-text available via subscription   (Followers: 11)
Journal of Vibration and Control     Hybrid Journal   (Followers: 42)
Journal of Visualization     Hybrid Journal   (Followers: 3)
Journal of Zhejiang University : Sceince A     Hybrid Journal  
JPSE (Journal of Physical Science and Engineering)     Open Access  
Jurnal Fisika     Open Access  
Jurnal Ilmiah Pendidikan Fisika Al-Biruni     Open Access  
Jurnal NEUTRINO     Open Access  
Jurnal Online of Physics     Open Access  
Jurnal Pendidikan Fisika Indonesia (Indonesian Journal of Physics Education)     Open Access  
Jurnal Penelitian Fisika dan Aplikasinya     Open Access  
Jurnal Penelitian Sains (JPS)     Open Access  
Karbala International Journal of Modern Science     Open Access  
Kasuari : Physics Education Journal     Open Access  
La Rivista del Nuovo Cimento     Hybrid Journal  
Lasers in Surgery and Medicine     Hybrid Journal   (Followers: 1)
Latvian Journal of Physics and Technical Sciences     Open Access  
Letters in High Energy Physics     Open Access  
Letters in Mathematical Physics     Hybrid Journal   (Followers: 4)
Light : Science & Applications     Open Access   (Followers: 3)
Living Reviews in Computational Astrophysics     Open Access   (Followers: 3)
Living Reviews in Relativity     Open Access  
Living Reviews in Solar Physics     Open Access   (Followers: 1)
Lubrication Science     Hybrid Journal   (Followers: 2)
Macalester Journal of Physics and Astronomy     Open Access   (Followers: 5)
Machining Science and Technology: An International Journal     Hybrid Journal   (Followers: 2)
Magnetic Resonance     Open Access  
Magnetic Resonance Letters     Open Access  
Magnetic Resonance Materials in Physics, Biology and Medicine     Hybrid Journal   (Followers: 3)
MAPAN     Hybrid Journal  
Mass Spectrometry Reviews     Hybrid Journal   (Followers: 31)
Matéria (Rio de Janeiro)     Open Access  
Materials and Design     Open Access   (Followers: 47)
Materials at High Temperatures     Full-text available via subscription   (Followers: 3)
Materials Chemistry and Physics     Full-text available via subscription   (Followers: 15)
Materials Research Bulletin     Hybrid Journal   (Followers: 25)
Materials Research Innovations     Hybrid Journal   (Followers: 1)
Materials Science     Hybrid Journal   (Followers: 7)
Materials Science and Engineering: A     Hybrid Journal   (Followers: 44)
Materials Science and Engineering: B     Hybrid Journal   (Followers: 22)
Materials Science and Engineering: R: Reports     Hybrid Journal   (Followers: 15)
Materials Science and Technology     Hybrid Journal   (Followers: 40)
Materials Today Physics     Hybrid Journal   (Followers: 1)
Matériaux & Techniques     Full-text available via subscription   (Followers: 2)
Mathematical Physics, Analysis and Geometry     Hybrid Journal   (Followers: 3)
Mathematics and Mechanics of Solids     Hybrid Journal   (Followers: 3)
Matter and Radiation at Extremes     Open Access   (Followers: 1)
Meccanica     Hybrid Journal   (Followers: 1)
Mechanics of Advanced Materials and Structures     Hybrid Journal   (Followers: 6)
Mechanics of Materials     Hybrid Journal   (Followers: 25)
Mechanics of Time-Dependent Materials     Hybrid Journal   (Followers: 2)
Mechanics Research Communications     Hybrid Journal   (Followers: 4)
Medical Physics     Hybrid Journal   (Followers: 17)
Micro and Nano Systems Letters     Open Access   (Followers: 6)
Microfluidics and Nanofluidics     Hybrid Journal   (Followers: 11)
Microporous and Mesoporous Materials     Hybrid Journal   (Followers: 9)
Modern Instrumentation     Open Access   (Followers: 57)
Modern Physics Letters A     Hybrid Journal   (Followers: 14)

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Similar Journals
Journal Cover
Molecular Diversity
Journal Prestige (SJR): 0.494
Citation Impact (citeScore): 2
Number of Followers: 1  
 
  Hybrid Journal Hybrid journal (It can contain Open Access articles)
ISSN (Print) 1573-501X - ISSN (Online) 1381-1991
Published by Springer-Verlag Homepage  [2469 journals]
  • Efficient regioselective five-component synthesis of novel
           thiazolo[3,2-a]pyridine carbohydrazides and oxazolo[3,2-a]pyridine
           carbohydrazides

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      Abstract: Two new categories of fused pyridines include 2H-thiazolo[3,2-a]pyridine-6-carbohydrazides and 2H-oxazolo[3,2-a]pyridine-6-carbohydrazides have been successfully synthesized via five-component cascade reactions using 9-fluorenone, cyanoacetohydrazide, 1,1-bis(methylthio)-2-nitroethene, aromatic aldehydes and cysteamine hydrochloride or ethanol amine as starting materials. This new approach involves a subsequence of key steps: N,S-acetal or N,O-acetal formation, Knoevenagel condensation, Michael addition, tautomerization and N-cyclization. It also has some advantages, such as convenience of operation, tolerance of a wide diversity of functional groups, use of green solvent and ease of purification by washing the crude products with ethanol. Graphical abstract
      PubDate: 2022-05-19
       
  • Evaluation of xanthene-appended quinoline hybrids as potential leads
           against antimalarial drug targets

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      Abstract: A series of fused heterocycle xanthene-appended quinoline 6a–n was successfully synthesized with regioselectivity and characterized using IR, 1H NMR, 13C NMR, and mass spectral data. Molecular docking was performed to find the binding efficacy of all these newly synthesized compounds towards thirteen antimalarial drug targets. Molecular dynamics simulation was carried out to predict the stability of the ligand-bound complex in a solvent medium. Blind and site-directed docking with compounds 6a–n against 13 drug targets revealed most of the ligands to have a good binding affinity with the targets. Analysis on the basis of binding energy, binding modalities of the ligands, intermolecular interactions, and pharmacophore, we identified only one of the ligand–receptor complexes to provide better results. Molecular dynamic simulation of the selected receptor–ligand complex revealed that the synthesized compound had a better binding affinity with the receptor than the native ligand complex. Further analysis of the synthesized ligand in the laboratory may prove promising results in the search for potential antimalarial drugs. Graphical abstract
      PubDate: 2022-05-18
       
  • Interactions between HIV protease inhibitor ritonavir and human DNA repair
           enzyme ALKBH2: a molecular dynamics simulation study

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      Abstract: The human DNA repair enzyme AlkB homologue-2 (ALKBH2) repairs methyl adducts from genomic DNA. Overexpression of ALKBH2 has been implicated in both tumorigenesis and chemotherapy resistance in some cancers, including glioblastoma and renal cancer rendering it a potential therapeutic target and a diagnostic marker. However, no inhibitor is available against these important DNA repair proteins. Intending to repurpose a drug as an inhibitor of ALKBH2, we performed in silico evaluation of HIV protease inhibitors and identified Ritonavir as an ALKBH2-interacting molecule. Using molecular dynamics simulation, we elucidated the molecular details of Ritonavir-ALKBH2 interaction. The present work highlights that Ritonavir might be used to target the ALKBH2-mediated DNA alkylation repair. Graphical abstract
      PubDate: 2022-05-11
       
  • Evaluation of tea (Camellia sinensis L.) phytochemicals as multi-disease
           modulators, a multidimensional in silico strategy with the combinations of
           network pharmacology, pharmacophore analysis, statistics and molecular
           docking

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      Abstract: Tea (Camellia sinensis L.) is considered as to be one of the most consumed beverages globally and a reservoir of phytochemicals with immense health benefits. Despite numerous advantages, tea compounds lack a robust multi-disease target study. In this work, we presented a unique in silico approach consisting of molecular docking, multivariate statistics, pharmacophore analysis, and network pharmacology approaches. Eight tea phytochemicals were identified through literature mining, namely gallic acid, catechin, epigallocatechin gallate, epicatechin, epicatechin gallate (ECG), quercetin, kaempferol, and ellagic acid, based on their richness in tea leaves. Further, exploration of databases revealed 30 target proteins related to the pharmacological properties of tea compounds and multiple associated diseases. Molecular docking experiment with eight tea compounds and all 30 proteins revealed that except gallic acid all other seven phytochemicals had potential inhibitory activities against these targets. The docking experiment was validated by comparing the binding affinities (Kcal mol−1) of the compounds with known drug molecules for the respective proteins. Further, with the aid of the application of statistical tools (principal component analysis and clustering), we identified two major clusters of phytochemicals based on their chemical properties and docking scores (Kcal mol−1). Pharmacophore analysis of these clusters revealed the functional descriptors of phytochemicals, related to the ligand–protein docking interactions. Tripartite network was constructed based on the docking scores, and it consisted of seven tea phytochemicals (gallic acid was excluded) targeting five proteins and ten associated diseases. Epicatechin gallate (ECG)-hepatocyte growth factor receptor (PDB id 1FYR) complex was found to be highest in docking performance (10 kcal mol−1). Finally, molecular dynamic simulation showed that ECG-1FYR could make a stable complex in the near-native physiological condition. Graphical abstract
      PubDate: 2022-05-10
       
  • Molecular dynamic simulations reveal anti-SARS-CoV-2 activity of
           mitocurcumin by potentially blocking innate immune evasion proteins NSP3
           and NSP16

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      Abstract: The coronavirus disease 19 (COVID-19), caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is affecting human life in an unprecedented manner and has become a global public health emergency. Identification of novel inhibitors of viral infection/replication is the utmost priority to curtail COVID-19 progression. A pre-requisite for such inhibitors is good bioavailability, non-toxicity and serum stability. Computational studies have shown that curcumin can be a candidate inhibitor of certain SARS-CoV-2 proteins; however, poor bio-availability of curcumin limits its possible therapeutic application. To circumvent this limitation, we have used mitocurcumin (MC), a triphenyl phosphonium conjugated curcumin derivative, to study the ability to inhibit SARS-CoV-2 infection using molecular docking and molecular dynamics (MD) simulation. MC is serum stable and several fold more potent as compared to curcumin. Molecular docking studies revealed that MC can bind at active site of SARS-CoV-2 ADP Ribose Phosphatase (NSP3) and SARS-CoV-2 methyltransferase (NSP10-NSP16 complex) with a high binding energy of − 10.3 kcal/mol and − 10.4 kcal/mol, respectively. MD simulation (100 ns) studies revealed that binding of MC to NSP3 and NSP16 resulted in a stable complex. MC interacted with critical residues of NSP3 macro-domain and NSP10-NSP16 complex and occupied their active sites. NSP3 is known to suppress host immune responses whereas NSP10-NSP16 complex is known to prevent immune recognition of viral mRNA. Our study suggests that MC can potentially inhibit the activity of NSP3 and NSP10-NSP16 complex, resulting in compromised viral immune evasion mechanism, and thereby accentuate the innate immune mediated clearance of viral load. Graphical abstract
      PubDate: 2022-05-10
       
  • Synthesis, spectral analysis, DFT calculations, biological potential and
           molecular docking studies of indole appended pyrazolo-triazine

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      Abstract: A series of novel 5-(3,5-disubstituted-1H-indol-2-yl)-2,3-dimethyl-1-phenyl-2,6-dihydro-1H-pyrazolo[4,3-e][1,2,4]triazines (3a-l) were synthesized in single step from 3,5-disubstituted indole-2-carbohydrazide and 4-aminoantipyrine under acidic conditions with excellent yields. The various spectroscopic methods were used to prove the formation of all these products. The compounds 3a, 3b, 3e, 3f, 3i and 3j exhibited excellent antibacterial and antifungal activities with an MIC value of 3.125 µg/ml against the tested pathogens and anti-tuberculosis inhibitory potential against M. tuberculosis which is equivalent to standard drug. The antidiabetic activity of the compounds 3a and 3b showed the maximum potential as glucosidase inhibitors with IC50 = 47.21 μg/ml and IC50 = 48.36 μg/ml, respectively. The physicochemical characteristics like ADMET, drug-likeness and bioactivity scores for these molecules were also disclosed. To comprehend the electronic behavior of compound 3a, density functional theory estimations at the DFT/B3LYP level via 6-31G++ (d, p) have been carried out to replicate the structure and geometry. The first-order hyperpolarizability calculation was used to calculate the nonlinear visual feature of compound 3a. The charge transfer interface among the structure is elucidated by the estimated HOMO–LUMO analysis. Further, molecular docking studies were carried out for synthesized compounds with human maltase-glucoamylase (PDB: 2QMJ). Graphical abstract
      PubDate: 2022-05-10
       
  • Efficient and green synthesis of novel
           hexahydro-5H-thiazolo[2',3':2,3]pyrimido[4,5-b]quinoline derivatives

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      Abstract: Herein, we report a catalyst-free, one-pot three-component reaction of 5-amino-2,3-dihydro-7H-thiazolo[3,2-a]pyrimidin-7-one, aromatic aldehyde, and dimedone in ethylene glycol as a green solvent at 100 °C for the easy access of hexahydro-5H-thiazolo[2',3':2,3]pyrimido[4,5-b]quinoline. Catalyst-free, green solvent, simple procedure, mild reaction conditions, easy work-up procedure, and good to excellent yields are the significant advantages of this protocol. Graphical abstract
      PubDate: 2022-05-08
       
  • Discovery of adapalene and dihydrotachysterol as antiviral agents for the
           Omicron variant of SARS-CoV-2 through computational drug repurposing

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      Abstract: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been significantly paralyzing the societies, economies and health care systems around the globe. The mutations on the genome of SARS-CoV-2 led to the emergence of new variants, some of which are classified as “variant of concern” due to their increased transmissibility and better viral fitness. The Omicron variant, as the latest variant of concern, dominated the current COVID-19 cases all around the world. Unlike the previous variants of concern, the Omicron variant has 15 mutations on the receptor-binding domain of spike protein and the changes in the key amino acid residues of S protein can enhance the binding ability of the virus to hACE2, resulting in a significant increase in the infectivity of the Omicron variant. Therefore, there is still an urgent need for treatment and prevention of variants of concern, particularly for the Omicron variant. In this study, an in silico drug repurposing was conducted through the molecular docking of 2890 FDA-approved drugs against the mutant S protein of SARS-CoV-2 for Omicron variant. We discovered promising drug candidates for the inhibition of alarming Omicron variant such as quinestrol, adapalene, tamibarotene, and dihydrotachysterol. The stability of ligands complexed with the mutant S protein was confirmed using MD simulations. The lead compounds were further evaluated for their potential use and side effects based on the current literature. Particularly, adapalene, dihydrotachysterol, levocabastine and bexarotene came into prominence due to their non-interference with the normal physiological processes. Therefore, this study suggests that these approved drugs can be considered as drug candidates for further in vitro and in vivo studies to develop new treatment options for the Omicron variant of SARS-CoV-2. Graphical abstract
      PubDate: 2022-05-04
       
  • Discovery of new PKN2 inhibitory chemotypes via QSAR-guided selection of
           docking-based pharmacophores

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      Abstract: Serine/threonine-protein kinase N2 (PKN2) plays an important role in cell cycle progression, cell migration, cell adhesion and transcription activation signaling processes. In cancer, however, it plays important roles in tumor cell migration, invasion and apoptosis. PKN2 inhibitors have been shown to be promising in treating cancer. This prompted us to model this interesting target using our QSAR-guided selection of docking-based pharmacophores approach where numerous pharmacophores are extracted from docked ligand poses and allowed to compete within the context of QSAR. The optimal pharmacophore was sterically-refined, validated by receiver operating characteristic (ROC) curve analysis and used as virtual search query to screen the National Cancer Institute (NCI) database for new promising anti-PKN2 leads of novel chemotypes. Three low micromolar hits were identified with IC50 values ranging between 9.9 and 18.6 µM. Pharmacological assays showed promising cytotoxic properties for active hits in MTT and wound healing assays against MCF-7 and PANC-1 cancer cells. Graphical abstract
      PubDate: 2022-05-04
       
  • Nano-CuFe2O3-catalyzed green synthesis of novel quinazolinone–tetrazole
           hybrids as anti-cancer agents

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      Abstract: A novel green protocol has been developed for the synthesis of quinazolinone–tetrazole conjugates (7a–g, 8a–g and 9a–g) using recyclable nano-CuFe2O3 catalyst in water. Initially, 2-mercapto-3-substituted phenethylquinazolin-4(3H)-one (5a–c) was prepared by using nano-CuFe2O3 catalyst in water. Then, compounds (5a–c) were reacted with 1-bromo-3-chloropropane under nano-CuFe2O3 catalyst in water solvent to give S-alkylated quinazolinone core intermediate (6a–c), which was subsequently reacted with 1-substituted-1H-tetrazole-5-thiol (2a-g) by employing the similar reaction conditions to afford the final target compounds. The regioselective formation of C–S bond was unambiguously confirmed by single-crystal X-ray diffraction. The anti-cancer activity of the derivatives on various cancer cell lines such as SIHA, MD-AMB-231 and HepG2 was evaluated. Remarkably, compounds, 7f, 8f, 9a, 9d and 9f, showed potent activity in MD-AMB-231 cancer cell line (IC50: 9.13–10.3 µM), while the same derivatives showed significant potent activity in SiHa and HepG2 cancer cell lines (IC50: 17.46–27.0 µM). Most significantly, compound 7o (IC50: 8.15 µM) showed potent activity, compared to the drug etoposide (IC50: 18.11 µM) against MD-AMB-231 cell line. Flow cytometry analysis revealed that compounds 7f, 8f, 9a, 9d and 9f arrested the cell growth in the G1 phase in MD-AMB-231 cell line. Graphical abstract
      PubDate: 2022-05-03
       
  • Molecular dynamics, MMGBSA, and docking studies of natural products
           conjugated to tumor-targeted peptide for targeting BRAF V600E and MERTK
           receptors

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      Abstract: Recent studies have revealed that MERTK and BRAF V600E receptors have been found to be over-expressed in several types of cancers including melanoma, making these receptors targets for drug design. In this study, we have designed novel peptide conjugates with the natural products vanillic acid, thiazole-2-carboxylic acid, cinnamic acid, theanine, and protocatechuic acid. Each of these compounds was conjugated with the tumor targeting peptide sequence TAASGVRSMH, known to bind to NG2 and target tumor neovasculature. We examined their binding affinities and stability with MERTK and BRAF V600E receptors using molecular docking and molecular dynamics studies. Compared to the neat compounds, the peptide conjugates displayed higher binding affinity toward both receptors. In the case of MERTK, the most stable complexes were formed with di-theaninate-peptide, vanillate-peptide, and thiazole-2-amido peptide conjugates and binding occurred in the hinge region. Additionally, it was discovered that the peptide alone also had high binding ability and stability with the MERTK receptor. In the case of BRAF V600E, the peptide conjugates of protocatechuate, vanillate and thiazole-2-amido peptide conjugates showed the formation of the most stable complexes and binding occurred in the ATP binding cleft. Further analysis revealed that the number of hydrogen bonds and hydrophobic interactions played a critical role in enhanced stability of the complexes. Docking studies also revealed that binding affinities for NG2 were similar to MERTK and higher for BRAF V600E. MMGBSA studies of the trajectories revealed that the protocatechuate–peptide conjugate showed the highest binding energy with BRAF V600E while the peptide-TAASGVRSMH showed the highest binding energy with MERTK. ADME studies revealed that each of the compounds showed medium to high permeability toward MDCK cells and were not hERG blockers. Furthermore, the conjugates were not CYP inhibitors or substrates, but they were found to be Pgp substrates. Our results indicated that the protocatechuate-TAASGVRSMH, thiazole-2-amido-TAASGVRSMH, and vanillate-TAASGVRSMH conjugates may be furthered developed for in vitro and in vivo studies as novel tumor targeting compounds for tumor cells over-expressing BRAF V600E, while di-theaninate-amido-TAASGVRSMH and thiazole-2-amido-TAASGVRSMH conjugates may be developed for targeting MERTK receptors. These studies provide insight into the molecular interactions of natural product-peptide conjugates and their potential for binding to and targeting MERTK and BRAF V600E receptors in developing new therapeutics for targeting cancer. Graphical abstract
      PubDate: 2022-05-03
       
  • Insight into potent TLR2 inhibitors for the treatment of disease caused by
           Mycoplasma pneumoniae based on machine learning approaches

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      Abstract: Mycoplasma pneumoniae (MP) is one of the most common pathogens that causes acute respiratory tract infections. Children experiencing MP infection often suffer severe complications, lung injury, and even death. Previous studies have demonstrated that Toll-like receptor 2 (TLR2) is a potential therapeutic target for treating the MP-induced inflammatory response. However, the screening of natural compounds has received more attention for the treatment of bacterial infections to reduce the likelihood of bacterial resistance. Herein, we screened compounds by combining molecular docking and machine learning approaches to find potential lead compounds for treating MP infection. First, all compounds were docked with the TLR2 receptor protein to screen for potential candidates. To predict drug bioactivity, a machine learning model (random forest) was trained for TLR2 inhibitors to obtain the predictive model. The model achieved significant squared correlation coefficient (R2) values for the training set (0.85) and validation set (0.84) of compounds. The developed machine learning model was then used to predict the pIC50 values of the top 50 candidates from the Traditional Chinese compounds and Discovery Diversity sets of compounds. As a result, these compounds are capable of inhibiting the inflammatory response induced by MP. However, prior to bringing these compounds to market, it is necessary to verify these results with additional biological testing, including preclinical and clinical studies. Moreover, the present study provides a theoretical basis for the use of natural compounds as potential candidates to treat pneumonia caused by MP. Graphical abstract
      PubDate: 2022-04-29
       
  • Computational design of MmpL3 inhibitors for tuberculosis therapy

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      Abstract: Tuberculosis is a chronic communicable disease caused by Mycobacterium tuberculosis (Mtb) and spreads from lungs to lymphatic system. The cell wall of mycobacterium plays a prominent role in maintaining the virulence and pathogenicity and also acts as prime target for drug discovery. Hence, this study has put into emphasis with target MmpLs (Mycobacterial membrane proteins Large) which are significant for the growth and survival of Mycobacterium tuberculosis. MmpLs belongs to the resistance, nodulation and division (RND) protein superfamily. MmpL3 is the only MmpL deemed essential for the replication and viability of mycobacterial cells. For the study, we have selected SQ109 derivatives as Mmpl3 inhibitor, which holds non-covalent property. Structure-based pharmacophore model of MmpL3 target protein with SQ109 as co-crystallized ligand (PDB: 6AJG) was generated to screen the ligand database. Compounds with decent fitness score and pharmacophoric features were compared with standard drug and taken for molecular docking studies. Further prime molecular mechanics—Poisson–Boltzmann surface area (MM-GBSA) and induced fit calculations identified potential molecules for further drug-likeness screening. Overall computational calculations identified ZINC000000016638 and ZINC000000003594 as potential in silico MmpL3 inhibitors. Molecular dynamics simulations integrated with MM-PBSA free energy calculations identified that MmpL3-ZINC000000016638 complex was more stable. Study can be further extended for synthesis and biological evaluation, derivatization of active compound to identify potential and safe lead compounds for effective tuberculosis therapy. Graphical abstract
      PubDate: 2022-04-28
       
  • Identification of potential andrographolide-based drug candidate against
           Keap1-Nrf2 pathway through rigorous cheminformatics screening

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      Abstract: The Keap1–Nrf2 [Kelch-like ECH-associated protein-1–Nuclear factor erythroid-2-related factor-2] regulatory pathway plays a vital role in the protection of cells by regulating transcription of antioxidant and detoxification genes. Andrographolide (AGP) regulates the Keap1–Nrf2 pathway by inhibiting the Keap1 protein. To identify a more potent AGP analog as a therapeutic agent against Keap1 protein, in this work, cheminformatics analysis of 237 AGP analogs was carried out. Amongst these, five AGP analogs were screened through virtual screening followed by their molecular docking analysis against Keap1 protein, which revealed greater binding affinities (binding energy =  − 4.15 to − 5.59 kcal/mol) for the shortlisted AGP analogs compared to AGP (binding energy =  − 4.02 kcal/mol). Pharmacophore mapping indicated 14 spatial features, including 3 hydrogen bond acceptors and 11 hydrophobic, while ADME analysis established the potential of all five analogs as orally-active drug-like candidates based on Lipinski’s rule of five. We also examined the chemical reactivity of AGP and the shortlisted AGP analogs using DFT analysis, which revealed that except for one analog (AGP_A2) all are more chemically reactive than AGP. Further, molecular dynamics simulation analysis and MM/GBSA evidenced that AGP_A1 (PubchemID-123361152), AGP_A3 (PubchemID-58209855) and AGP_A4 (PubchemID-101362374) are the best drug like candidates compared to AGP and have greater potential to activate the Keap1–Nrf2 pathway by inhibiting the Keap1 protein. Graphical
      PubDate: 2022-04-25
       
  • Unraveling the molecular mechanism of l-menthol against cervical cancer
           based on network pharmacology, molecular docking and in vitro analysis

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      Abstract: Cervical cancer is a major cause of gynecological related mortalities in developing countries. Cisplatin, a potent chemotherapeutic agent used for treating advanced cervical cancer exhibits side effects and resistance development. The current study was aimed to investigate the repurposing of l-menthol as a potential therapeutic drug against cervical cancer. L-menthol was predicted to be non-toxic with good pharmacokinetic properties based on SwissADME and pkCSM analysis. Subsequently, 543 and 1664 targets of l-menthol and cervical cancer were identified using STITCH, BATMAN-TCM, PharmMapper and CTD databases. STRING and Cytoscape analysis of the merged protein–protein interaction network revealed 107 core targets of l- menthol against cervical cancer. M-CODE identified highly connected clusters between the core targets which through KEGG analysis were found to be enriched in pathways related to apoptosis and adherence junctions. Molecular docking showed that l- menthol targeted E6, E6AP and E7 onco-proteins of HPV that interact and inactivate TP53 and Rb1 in cervical cancer, respectively. Molecular docking also showed good binding affinity of l-menthol toward proteins associated with apoptosis and migration. Molecular dynamics simulation confirmed stability of the docked complexes. In vitro analysis confirmed that l-menthol was cytotoxic towards cervical cancer CaSki cells and altered expression of TP53, Rb1, CDKN1A, E2F1, NFKB1, Akt-1, caspase-3, CDH1 and MMP-2 genes identified through network pharmacology approach. Graphical abstract Schematic representation of the work flow depicting the potential of l-menthol to target cervical cancer.
      PubDate: 2022-04-25
       
  • One-pot multicomponent synthesis of benzophenazine tethered
           tetrahydropyridopyrimidine derivatives

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      Abstract: A simple, facile, and efficient green methodology has been developed for the synthesis of benzophenazine tethered tetrahydropyridopyrimidine derivatives by the one-pot four-component reaction of cinnamaldehyde/crotonaldehyde, 2-hydroxy-1,4-naphthoquinone, 1,3-dimethyl-6-amino uracil, and o-phenylenediamine in ethanol medium under reflux conditions using p-TSA as a catalyst. In this environmentally benign methodology, three C–N and two C–C bonds are formed in one pot. The hybrid products have three bioactive moieties such as benzophenazine, tetrahydropyridine, and pyrimidine. Operational simplicity, metal-free conditions, wide substrate scope, readily available starting materials, moderate to good yields of the desired products, presence of pharmaceutically active moieties, and easy purification process are the notable features of this methodology. Graphical abstract
      PubDate: 2022-04-23
       
  • Palladium(0)-catalyzed aryne annulation: a powerful strategy for the
           synthesis of thio-bridged compounds

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      Abstract: A method for the construction of various thio-bridged compounds is developed using readily available o-(trimethylsilyl)aryl triflates as a source of aryne precursor, catalyzed by simple Pd(dba)2/dppe complex. This operationally simple and modular protocol allows thio-bridged compound via C(sp2)-C(sp2) and C(sp2)-C(sp3) bond formation in promising yields with a broad substrate scope. The key part is in situ generation of an aryne from o-(trimethylsilyl)aryl triflates and their subsequent intermolecular annulation. Graphical abstract
      PubDate: 2022-04-22
       
  • Recent advances in the green synthesis of Betti bases and their
           applications: a review

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      Abstract: Well-known Betti bases are the products obtained by the one-pot multicomponent reaction of 1-naphthol/2-naphthol, aliphatic/aromatic aldehydes, and secondary amines, and this reaction is known as the Betti reaction. During recent years, due to the unveiling of the pharmacological and synthetic potential of Betti bases, a tremendous increase in the studies reporting novel synthetic methods for the efficient synthesis of Betti bases was observed. This review presents the recent key developments in the green synthesis of the Betti bases and accounts for the significant number of the literature reported during 2019–2022. Both catalyst free as well as the catalyst promoted synthesis (nanocatalyst, biocatalyst, transition metal catalyst, etc.) along with the synthetic applications (catalyst, ligands/chiral auxiliaries, and valuable synthons), optoelectronic applications (fluorescence sensors for phosgene gas, Hg2+, and Cr3+ detection, quasi-reversible redox potential) and biological properties (anticancer agents, antioxidant, anti-inflammatory agents, antitubercular agents, pesticidal agents, anti-Alzheimer agents, Topoisomerase I inhibitors, YAP-TEAD interaction inhibitors, and DNA binding and cleavage activity) are discussed. Graphical abstract There is a surge of interest for the development of the green and efficient Betti reaction for the construction of C–C and C–N bond in a single-step reaction accessing Betti bases as products. Along with key methodological developments for the green synthesis of Betti bases, their applications in synthetic organic chemistry, optoelectronic sensors, advanced materials synthesis, agrochemicals and pharmaceutically active scaffolds, during the period of 2019–2022, have been considered.
      PubDate: 2022-04-21
       
  • Green synthesis and investigation of antioxidant and antimicrobial
           activity of new schiff base of pyrimidoazepine derivatives: application of
           Fe3O4/CuO/ZnO@MWCNT MNCs as an efficient organometallic nanocatalyst

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      Abstract: In this study, we synthesized schiff base of pyrimidoazepine derivatives in high yields using multicomponent reactions of isatins, alkyl bromides, activated acetylenic compounds, guanidine and aldehydes in the presence of Fe3O4/CuO/ZnO@ Multi Walled Carbon Nanotubes (MWCNT) as a high performance catalyst in water at room temperature. The Fe3O4/CuO/ZnO@MWCNT synthesizes using Petasites hybridus rhizome water extract as a green media and moderate base. As well Fe3O4/CuO/ZnO@MWCNT magnetic nanocomposites show a good improvement in the yield of the product and displayed significant reusable activity. Investigation of antioxidant ability of synthesized compounds using radical trapping of diphenyl-picrylhydrazine and ferric reduction power experiment is another purpose in this research. Also, the antimicrobial activity of some synthesized compounds proved by employing the disk diffusion test on Gram-positive and Gram-negative bacteria. This procedure has some benefits such as short reaction time, product with excellent yields, simple catalyst and products separation. Graphical abstract
      PubDate: 2022-04-21
       
  • Synthesis of bis(ylidene) cyclohexanones and their antifungal activity
           against selected plant pathogenic fungi

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      Abstract: Botrytis cinerea, Rhizoctonia solani and Hemileia vastatrix are three species of phytopathogenic fungi behind major crop losses worldwide. These have been selected as target models for testing the fungicide potential of a series of bis(ylidene) cyclohexanones. Although some compounds of this chemical class are known to have inhibitory activity against human pathogens, they have never been explored for the control of phytopathogens until now. In the present work, bis(ylidene) cyclohexanones were synthesized through simple, fast and low-cost base- or acid-catalyzed aldol condensation reaction and tested in vitro against B. cinerea, R. solani and H. vastatrix. bis(pyridylmethylene) cyclohexanones showed the highest activity against the target fungi. When tested at 200 nmol per mycelial plug against R. solani., these compounds completely inhibited the mycelial growth, and the most active bis(pyridylmethylene) cyclohexanone compound had an IC50 of 155.5 nmol plug−1. Additionally, bis(pyridylmethylene) cyclohexanones completely inhibited urediniospore germination of H. vastatrix, at 125 μmol L−1. The most active bis(pyridylmethylene) cyclohexanone had an IC50 value of 4.8 µmol L−1, which was estimated as approximately 2.6 times lower than that found for the copper oxychloride-based fungicide, used as control. Additionally, these substances had a low cytotoxicity against the mammalian Vero cell line. Finally, in silico calculations indicated that these compounds present physicochemical parameters regarded as suitable for agrochemicals. Bis(ylidene) cyclohexanones may constitute promising candidates for the development of novel antifungal agents for the control of relevant fungal diseases in agriculture. Graphical
      PubDate: 2022-04-20
       
 
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