Subjects -> CHEMISTRY (Total: 928 journals)
    - ANALYTICAL CHEMISTRY (59 journals)
    - CHEMISTRY (661 journals)
    - CRYSTALLOGRAPHY (23 journals)
    - ELECTROCHEMISTRY (28 journals)
    - INORGANIC CHEMISTRY (45 journals)
    - ORGANIC CHEMISTRY (47 journals)
    - PHYSICAL CHEMISTRY (65 journals)

CHEMISTRY (661 journals)            First | 1 2 3 4     

Showing 601 - 735 of 735 Journals sorted alphabetically
Russian Journal of Bioorganic Chemistry     Hybrid Journal   (Followers: 1)
Russian Journal of Coordination Chemistry     Hybrid Journal   (Followers: 1)
Russian Journal of General Chemistry     Hybrid Journal   (Followers: 1)
Russian Journal of Inorganic Chemistry     Hybrid Journal  
Sainstek : Jurnal Sains dan Teknologi     Open Access  
Science China Chemistry     Hybrid Journal   (Followers: 2)
Science Talks     Full-text available via subscription   (Followers: 4)
Sciences & Technologie A : sciences exactes     Open Access  
Scientific Journal of Frontier Chemical Development     Open Access   (Followers: 2)
Scientific Reports     Open Access   (Followers: 82)
Sensors and Actuators B: Chemical     Hybrid Journal   (Followers: 17)
Sensors and Actuators Reports     Open Access   (Followers: 7)
Separation & Purification Reviews     Hybrid Journal   (Followers: 3)
Separation Science and Technology     Hybrid Journal   (Followers: 7)
Separations     Open Access   (Followers: 5)
Silicon Chemistry     Hybrid Journal   (Followers: 1)
Small Methods     Hybrid Journal   (Followers: 1)
Small Science     Open Access   (Followers: 10)
Small Structures     Hybrid Journal   (Followers: 4)
Smart Materials Research     Open Access   (Followers: 7)
SmartMat     Open Access   (Followers: 1)
Soft     Open Access  
Soft Nanoscience Letters     Open Access   (Followers: 1)
Solar RRL     Hybrid Journal  
Solid State Communications     Hybrid Journal   (Followers: 7)
Solid State Nuclear Magnetic Resonance     Hybrid Journal   (Followers: 3)
Solid State Sciences     Hybrid Journal   (Followers: 8)
Solvent Extraction and Ion Exchange     Hybrid Journal   (Followers: 7)
SPE Polymers     Open Access   (Followers: 1)
Spectral Analysis Review     Open Access  
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy     Hybrid Journal   (Followers: 14)
Spectrochimica Acta Part B: Atomic Spectroscopy     Hybrid Journal   (Followers: 16)
Spectroscopy and Spectral Analysis     Full-text available via subscription   (Followers: 1)
Starch / Staerke     Hybrid Journal   (Followers: 2)
Steel Research International     Hybrid Journal   (Followers: 23)
Structural Chemistry     Hybrid Journal   (Followers: 1)
Substantia     Open Access  
Supramolecular Chemistry     Hybrid Journal   (Followers: 5)
Supramolecular Materials     Full-text available via subscription   (Followers: 6)
Surface and Coatings Technology     Hybrid Journal   (Followers: 32)
Surface Science     Hybrid Journal   (Followers: 21)
Surface Science Reports     Full-text available via subscription   (Followers: 13)
Surfaces     Open Access   (Followers: 2)
Surfaces and Interfaces     Hybrid Journal   (Followers: 1)
Sustainable Chemical Processes     Open Access   (Followers: 4)
Sustainable Chemistry and Pharmacy     Full-text available via subscription   (Followers: 1)
Synfacts     Hybrid Journal   (Followers: 5)
Synlett     Hybrid Journal   (Followers: 43)
Synthesis     Hybrid Journal   (Followers: 51)
Talanta     Hybrid Journal   (Followers: 9)
Talanta Open     Full-text available via subscription   (Followers: 4)
Tecnología Química     Open Access  
Telematics and Informatics Reports     Full-text available via subscription   (Followers: 3)
Tenside Surfactants Detergents     Full-text available via subscription   (Followers: 1)
Tetrahedron     Hybrid Journal   (Followers: 86)
Tetrahedron Chem     Full-text available via subscription   (Followers: 2)
Tetrahedron Letters     Hybrid Journal   (Followers: 92)
The Alkaloids: Chemistry and Biology     Full-text available via subscription   (Followers: 1)
The All Results Journals : Chem     Open Access   (Followers: 1)
The Canadian Journal of Chemical Engineering     Hybrid Journal   (Followers: 5)
The Enzymes     Full-text available via subscription   (Followers: 1)
The Protein Journal     Hybrid Journal   (Followers: 2)
Theoretical and Experimental Chemistry     Hybrid Journal  
Theoretical Chemistry Accounts     Hybrid Journal   (Followers: 6)
Thermochimica Acta     Hybrid Journal   (Followers: 18)
Tip Revista Especializada en Ciencias Quimico-Biologicas     Open Access  
Topics in Current Chemistry     Hybrid Journal  
Toxicology International     Full-text available via subscription   (Followers: 4)
Toxicology Research     Partially Free   (Followers: 8)
Transition Metal Chemistry     Hybrid Journal   (Followers: 6)
Trends in Chemistry     Hybrid Journal   (Followers: 3)
Turkish Computational and Theoretical Chemistry     Open Access  
Ultrasonics Sonochemistry     Hybrid Journal   (Followers: 2)
Universal Journal of Chemistry     Open Access   (Followers: 1)
Vietnam Journal of Chemistry     Hybrid Journal  
Western Undergraduate Research Journal : Health and Natural Sciences     Open Access  
Wiley Interdisciplinary Reviews : Computational Molecular Science     Hybrid Journal   (Followers: 5)
World Journal of Chemical Education     Open Access   (Followers: 2)
X-Ray Spectrometry     Hybrid Journal   (Followers: 4)

  First | 1 2 3 4     

Similar Journals
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Turkish Computational and Theoretical Chemistry
Number of Followers: 0  

  This is an Open Access Journal Open Access journal
ISSN (Print) 2587-1722 - ISSN (Online) 2602-3237
Published by DergiPark Homepage  [185 journals]
  • Molecular phylogeny, Sequence-based drug design, Docking built virtual
           screening, dynamics simulations, and ADMET properties of thiazolino
           2-pyridone amide derivatives as an inhibitor of Chlamydia trachomatis and
           SARS-CoV-2 protein

    • Authors: Emmanuel EDACHE; Adamu UZAİRU, Paul Andrew MAMZA, Gideon Adamu SHALLANGWA
      Abstract: The propagation of emerging diseases and the expensive cost and time lost by using the classic methods, especially in the current scenario with the world being plagued by SARS-CoV-2 and Chlamydia trachomatis diseases, make finding another way to invent new medication very important. That's why we used computational approaches to predict protein-ligand interactions of thiazolino 2-pyridone amide derivatives. The high-throughput virtual screening requires extensive combing through existing datasets in the hope of finding possible matches to screen for new molecules able to inhibit SARS-CoV-2 and Chlamydia trachomatis diseases. In this study, 46 thiazolino-2-pyridone amide derivatives were chosen for planning the powerful inhibitors by utilizing various strategies: QSAR analysis, phylogenetic analysis, homology modeling, docking simulation, molecular dynamics (MD) simulation, as well as ADMET Screening. The 2D QSAR investigation uncovers that these compounds show a satisfactory connection with bioactivity. From that point onward, phylogenetic analysis and homology modeling were used to model the selected receptors, which were then evaluated using both the SAVES and PROSA servers, indicating the best correctness of the modeled protein with the experimental results. Additionally, a docking simulation investigation was carried out to comprehend the 46 thiazolino-2-pyridone amide derivatives' interactions with homologous proteins. Additionally, MD simulations coupled with MM/GBSA verified the chosen complex systems' stability over 1000 ps. Two compounds were chosen as possible inhibitors based on these findings. The expected thiazolino-2-pyridone amide's oral bioavailability and toxicity have been discovered under the ADMET. Thus, these discoveries can be leveraged to develop novel molecules with the necessary action.
      PubDate: Mon, 15 Jan 2024 00:00:00 +030
       
  • AN UPDATE ON DOCKING ANALYSIS OF SOME PHARMACOLOGICAL ACTIVITY IN JAPANESE
           KNOTWEED LEAF COMPOUNDS

    • Authors: Raja KALİYAPERUMAL; Dr.tharını K
      Abstract: The proof of concept presents the results of molecular docking analysis in common Japanese knotweed leaf compounds compared to the four different proteases 4GQQ, 2B17, 2FW3 and 1ZB6 obtained from the Protein Data Bank. Several of these compounds show binding energy for the various proteases and according to our data compare favorably to a known antibacterial, anti-inflammatory, anti diabetic and antioxidant drugs. The advancement of improved docking techniques has also made it possible to more accurately predict the biological activity of substances. This paper provides compounds of a Japanese knotweed plant leaf to determine the result of gas chromatography-mass spectrometry to calculate binding energy compared to standardized drugs. The lowest amount of binding energy for good biological activity. The compound undecane had a higher negative binding energy than 2-hydroxyethyl cyclohexanecarboxylate. As we can see from the docking results, by comparing the values of the binding energies of the four proteins obtained from the protein data bank (PDB) (4GQQ, 2B17, 2FW3 and 1ZB6) we propose that the undecane molecule better is antibacterial, anti-inflammatory anti diabetic and antioxidant nature then cyclohexane carboxylic acid 2-hydroxyethyl ester compound. The DFT results HOMO-LUMO energy difference value (E=-0.44eV) indicated that the compounds more stability and reactivity. So energy difference minimum value of 2-hydroxyethyl clohexane carboxylate has good chemical stability and reactivity nature compared to other compound.
      PubDate: Mon, 15 Jan 2024 00:00:00 +030
       
  • Discovery of Repurposable Drugs in the Combination Therapy of Breast
           Cancer: A Virtual Drug Screening Study

    • Authors: Ebru KIRMIZIAY; Rümeysa DEMİR, Ceren ÖĞÜTÇÜ, Hüseyin Saygın PORTAKAL
      Abstract: Cathepsin D (Cat D) is a lysosomal aspartic acid protease encoded by CTSD gene and has significant biological roles such as degradation of extracellular and intracellular proteins, regulation of apoptosis, hormone processing, antigen processing etc. Furthermore, it is overexpressed by breast cancer cells and it acts a role in many processes affecting the cancer prognosis such as metastasis, angiogenesis, invasion, and drug resistance through regulation of the metabolic pathways and digesting the extracellular matrix (ECM) proteins. Due to that there is no drug targeting Cat D in clinical trial phases, a virtual drug screening in order to reveal possible drugs with high Cat D inhibitory activity from a library composed of 12,111 ligands is carried out with this study. Results have demonstrated that ZINC000003922429 (Adozelesin), ZINC000012358610 (Phthalocyanine), ZINC000051951669 (Bemcentinib), ZINC000003786250 (YM022), and ZINC000150338819 (Ledipasvir) have high binding affinity to Cat D. Among these chemical ligands, YM022 from Drugs in Clinical Trials dataset has been evaluated as most promising one that might be repurposed in the treatment of breast cancer due to its high affinity, convenient ADME and Toxicity properties, and highest bioactivity profiles. However, the possible activity of YM022 should be analyzed with further molecular dynamics (MD) simulations, in vitro and in vivo studies.
      PubDate: Mon, 15 Jan 2024 00:00:00 +030
       
  • Electronic Properties of Poly(N-vinylcarbazole) Using semi-empirical
           oligomer extrapolation approximations

    • Authors: Ahmad NAZİB ALİAS; Zubainun MOHAMED ZABİDİ, Ab Malik Marwan ALİ
      Abstract: Poly(N-vinylcarbazole) has been widely used in polymer light emitting diodes due to its unique electronic properties. The electronic properties of Poly(N-vinylcarbazole) were examined using the Semi-Empirical Zerner Modified Intermediate Neglect of Differential Overlap (ZINDO) oligomer extrapolation method. In this calculation, the electronic properties of Poly(N-vinylcarbazole) were extracted from oligomer electronic properties. We identified a tendency for oligomers with large HOMO-LUMO gaps in the form of linear regression as function of reciporocal of monomeric units. The increasing number of monomers induce the interaction between energy levels of each monomer which boardening the energy levels. The localized molecular orbital and vibration spectra of the basic unit of polymer Poly(N-vinylcarbazole) also has been investigated.
      PubDate: Mon, 15 Jan 2024 00:00:00 +030
       
  • Theoretical insights on the relationship between detection limit and
           complex stability of oxine ligand

    • Authors: Boulanouar MESSAOUDI; Naceur BENHADRIA, Tarik ATTAR
      Abstract: The concept of detection limit was combined with quantum chemical calculations for trace analysis of cadmium and lead in aqueous solution using deprotonated 8-hydroxyquinoline (oxine) as ligand. The DFT study was performed using 6-31G(d), cc-pVTZ and SDD basis sets in combination with different theoretical methods such as; B3LYP, MP2 and M06L implemented in Gaussian 09 program package. The obtained results of the study in the gas and aqueous phases show that the chemical stability of the complex was found in the order Pb-oxine > Cd-oxine. Based on the calculations done, the stability order was relative to the detection limit (LOD) for the two metals Cd and Pb. Thus, a reverse relationship between LOD and binding energy has been found.
      PubDate: Mon, 15 Jan 2024 00:00:00 +030
       
  • Structural and Functional Characterization of Biofilm-Related Proteins of
           Mycobacterium spp: An in-silico Approach

    • Authors: Ayşe Hümeyra TAŞKIN KAFA; Rukiye ASLAN, Hanaou AHAMADA, Bydaa ATRON
      Abstract: Biofilm-associated infections are characterized by the chronicity, recurrence, and the requirement of a prolonged administration of multiple drugs. Several non-pathogenic and pathogenic species of microorganism including Mycobacteria spp form biofilm. Mycobacterial biofilms present a unique composition. Instead of exopolysaccharides in other bacteria, proteins are essential compounds of the biofilm matrix in mycobacteria. To tackle mycobacterial infections, a detailed understanding of the biofilm-forming mechanisms is crucial. In this present study, all available Mycobacterial proteins involved in the biofilm were selected. Their sequences were retrieved and characterized through the determination of their physicochemical properties, secondary structure, 3D structure, subcellular localization, conserved domain, ubiquitination sites, and virulence potentiality. Furthermore, druggability testing was undertaken after excluding proteins with homology to human proteins to identify possible drug targets. The results showed that they possess functionally important domains and families. All of the selected hypothetical proteins were stable. Six of them were classified as soluble and the remaining as transmembrane proteins. A sole protein was found to lack ubiquitination sites. Additionally, three of these were discovered to be virulent. Moreover, host non-homology results indicated eight pathogen-specific proteins that might be potential therapeutic targets. Among them, D-alanyl-D-alanine carboxypeptidase is a druggable target that is inhibited by beta-lactam antibiotics. The remainder of the proteins were categorized as new targets. In conclusion, this study may increase our knowledge of pathogenesis and host adaptation, drug resistance, and identification of drug and vaccine targets against infections caused by Mycobacteria. It can also guide new research.
      PubDate: Mon, 15 Jan 2024 00:00:00 +030
       
 
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  Subjects -> CHEMISTRY (Total: 928 journals)
    - ANALYTICAL CHEMISTRY (59 journals)
    - CHEMISTRY (661 journals)
    - CRYSTALLOGRAPHY (23 journals)
    - ELECTROCHEMISTRY (28 journals)
    - INORGANIC CHEMISTRY (45 journals)
    - ORGANIC CHEMISTRY (47 journals)
    - PHYSICAL CHEMISTRY (65 journals)

CHEMISTRY (661 journals)            First | 1 2 3 4     

Showing 601 - 735 of 735 Journals sorted alphabetically
Russian Journal of Bioorganic Chemistry     Hybrid Journal   (Followers: 1)
Russian Journal of Coordination Chemistry     Hybrid Journal   (Followers: 1)
Russian Journal of General Chemistry     Hybrid Journal   (Followers: 1)
Russian Journal of Inorganic Chemistry     Hybrid Journal  
Sainstek : Jurnal Sains dan Teknologi     Open Access  
Science China Chemistry     Hybrid Journal   (Followers: 2)
Science Talks     Full-text available via subscription   (Followers: 4)
Sciences & Technologie A : sciences exactes     Open Access  
Scientific Journal of Frontier Chemical Development     Open Access   (Followers: 2)
Scientific Reports     Open Access   (Followers: 82)
Sensors and Actuators B: Chemical     Hybrid Journal   (Followers: 17)
Sensors and Actuators Reports     Open Access   (Followers: 7)
Separation & Purification Reviews     Hybrid Journal   (Followers: 3)
Separation Science and Technology     Hybrid Journal   (Followers: 7)
Separations     Open Access   (Followers: 5)
Silicon Chemistry     Hybrid Journal   (Followers: 1)
Small Methods     Hybrid Journal   (Followers: 1)
Small Science     Open Access   (Followers: 10)
Small Structures     Hybrid Journal   (Followers: 4)
Smart Materials Research     Open Access   (Followers: 7)
SmartMat     Open Access   (Followers: 1)
Soft     Open Access  
Soft Nanoscience Letters     Open Access   (Followers: 1)
Solar RRL     Hybrid Journal  
Solid State Communications     Hybrid Journal   (Followers: 7)
Solid State Nuclear Magnetic Resonance     Hybrid Journal   (Followers: 3)
Solid State Sciences     Hybrid Journal   (Followers: 8)
Solvent Extraction and Ion Exchange     Hybrid Journal   (Followers: 7)
SPE Polymers     Open Access   (Followers: 1)
Spectral Analysis Review     Open Access  
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy     Hybrid Journal   (Followers: 14)
Spectrochimica Acta Part B: Atomic Spectroscopy     Hybrid Journal   (Followers: 16)
Spectroscopy and Spectral Analysis     Full-text available via subscription   (Followers: 1)
Starch / Staerke     Hybrid Journal   (Followers: 2)
Steel Research International     Hybrid Journal   (Followers: 23)
Structural Chemistry     Hybrid Journal   (Followers: 1)
Substantia     Open Access  
Supramolecular Chemistry     Hybrid Journal   (Followers: 5)
Supramolecular Materials     Full-text available via subscription   (Followers: 6)
Surface and Coatings Technology     Hybrid Journal   (Followers: 32)
Surface Science     Hybrid Journal   (Followers: 21)
Surface Science Reports     Full-text available via subscription   (Followers: 13)
Surfaces     Open Access   (Followers: 2)
Surfaces and Interfaces     Hybrid Journal   (Followers: 1)
Sustainable Chemical Processes     Open Access   (Followers: 4)
Sustainable Chemistry and Pharmacy     Full-text available via subscription   (Followers: 1)
Synfacts     Hybrid Journal   (Followers: 5)
Synlett     Hybrid Journal   (Followers: 43)
Synthesis     Hybrid Journal   (Followers: 51)
Talanta     Hybrid Journal   (Followers: 9)
Talanta Open     Full-text available via subscription   (Followers: 4)
Tecnología Química     Open Access  
Telematics and Informatics Reports     Full-text available via subscription   (Followers: 3)
Tenside Surfactants Detergents     Full-text available via subscription   (Followers: 1)
Tetrahedron     Hybrid Journal   (Followers: 86)
Tetrahedron Chem     Full-text available via subscription   (Followers: 2)
Tetrahedron Letters     Hybrid Journal   (Followers: 92)
The Alkaloids: Chemistry and Biology     Full-text available via subscription   (Followers: 1)
The All Results Journals : Chem     Open Access   (Followers: 1)
The Canadian Journal of Chemical Engineering     Hybrid Journal   (Followers: 5)
The Enzymes     Full-text available via subscription   (Followers: 1)
The Protein Journal     Hybrid Journal   (Followers: 2)
Theoretical and Experimental Chemistry     Hybrid Journal  
Theoretical Chemistry Accounts     Hybrid Journal   (Followers: 6)
Thermochimica Acta     Hybrid Journal   (Followers: 18)
Tip Revista Especializada en Ciencias Quimico-Biologicas     Open Access  
Topics in Current Chemistry     Hybrid Journal  
Toxicology International     Full-text available via subscription   (Followers: 4)
Toxicology Research     Partially Free   (Followers: 8)
Transition Metal Chemistry     Hybrid Journal   (Followers: 6)
Trends in Chemistry     Hybrid Journal   (Followers: 3)
Turkish Computational and Theoretical Chemistry     Open Access  
Ultrasonics Sonochemistry     Hybrid Journal   (Followers: 2)
Universal Journal of Chemistry     Open Access   (Followers: 1)
Vietnam Journal of Chemistry     Hybrid Journal  
Western Undergraduate Research Journal : Health and Natural Sciences     Open Access  
Wiley Interdisciplinary Reviews : Computational Molecular Science     Hybrid Journal   (Followers: 5)
World Journal of Chemical Education     Open Access   (Followers: 2)
X-Ray Spectrometry     Hybrid Journal   (Followers: 4)

  First | 1 2 3 4     

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JournalTOCs
School of Mathematical and Computer Sciences
Heriot-Watt University
Edinburgh, EH14 4AS, UK
Email: journaltocs@hw.ac.uk
Tel: +00 44 (0)131 4513762
 


Your IP address: 3.237.34.21
 
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