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Advanced J. of Chemistry, Section A     Open Access   (Followers: 3)
Advanced J. of Chemistry, Section B     Open Access   (Followers: 1)
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Advanced Journal of Chemistry, Section A
Number of Followers: 3  

  This is an Open Access Journal Open Access journal
ISSN (Print) 2645-7768 - ISSN (Online) 2645-5676
Published by Sami Publishing Company Homepage  [3 journals]
  • Phytosynthesis, Characterization and Antimicrobial Studies of Silver
           Nanoparticles Using Aqueous Extracts of Olax Subscorpioidea

    • Abstract: In this study, aqueous extracts of the leaf and root of Olax subscorpioidea were used as solvent, reducing and stabilizing agents in synthesizing silver nanoparticles (AgNPs). The change in color from colorless to dark brown indicated the AgNPs formation. The UV-Vis spectra showed active absorption at 460 nm for the root extract mediated AgNPs attributed to the surface plasmon resonance of the AgNPs. This absorbance is quite intense compared to that of the leaf, which is slightly shifted to a higher wavelength of 465 nm. The FTIR spectra showed absorption bands attributed to O-H and N-H stretching vibrations of the phenolic/amide groups. In addition, the bands due to symmetric stretching vibrations of C-H and carbonyl (C=O) groups are also observed. The bioactive molecules present in the plant extracts do stabilized not only the metal nanoparticles but also play the role of modifying the surface of the particles owing to their different functionalities. The textural properties studied using Brunauer-Emmett-Teller (BET) method gave a specific surface area of 22.84 and 39.8 m2/g, respectively for root and leaf mediated AgNPs. Scanning electron microscopy (SEM) revealed monodisperse microspheres AgNPs, while the transmission electron microscopy (TEM) showed particles in the nanosize regime. The results of the antimicrobial activities showed the Olax subscorpioidea mediated-AgNPs to be effective in inhibiting the growth of bacterial strains more than the antibiotic drugs under investigation.
  • In Silico Identification of Some Novel Ketoamides as Potential
           Pan-Genotypic HCV NS3/4A Protease Inhibitors with Drug-Likeness,
           Pharmacokinetic ADME Profiles and Synthetic Accessibility Predictions

    • Abstract: Hepatitis C virus (HCV) infection promotes death rates worldwide. As a result, there is a constant need to improve current HCV therapy and produce new drugs. The NS3/A4 enzyme plays a critical role in the HCV entire lifespan and proliferation. Consequently, inhibitors of the HCV NS3/A4 enzyme are a great spot to start exploring new drug candidates. In this study, the high throughput in silico screening of the Pubchem database was used to analyze a set of ketoamides as HCV NS3/A4 enzyme inhibitors to find a novel potential drug as a lead candidate. To Voxilaprevir as a reference medicine, our findings revealed that three HCV NS3/A4 protease inhibitors (Pubchem CID: 44158040, 44158107, and 11479303) were identified as the best drugs for blocking hepatitis C virus NS3/A4 protease. The QSAR was performed to study the relationships between the structural features of the targets and their binding affinity by developing statistical models. The reported compounds had a higher binding affinity for the target receptor than Voxilaprevir, the reference drug. This study could be important in understanding the physicochemical and binding affinity of HCV NS3/A4 inhibitors in order to find new and improved HCV antiviral drugs.
  • The Influence of Waste Tire Powder on Mechanical and Acoustic Properties
           of Autoclaved Aerated Concrete

    • Abstract: Waste tires left in the environment are now becoming a global problem. On the other hand, the use of minerals consumed in the construction industry, in addition to being expensive, may reduce the natural mineral reserves around us. Using waste tire powder to make Autoclaved Aerated Concrete (AAC) is cost-effective. The presence of rubber powder inside the AAC leads to the toughness of the concrete and increases the elongation at break, and gives the plastic behavior to the concrete. In this study, rubber powder of different sizes was used as a filler inside the autoclaved concrete. The presence of elastic rubber particles enhances the sound absorption of AAC. The results revealed that by changing the amount of aluminum added to the concrete mixture, the impact of rubber addition on the density of AAC could be controlled. Reducing the particle size of tire powder also increases the sound absorption of AAC.
  • Ternary NR/BR/SBR Rubber Blend in The Presence of Nano Additives

    • Abstract: A ternary nanocomposite containing natural rubber, butadiene rubber, and styrene-butadiene rubber (NR/BR/SBR blend) was prepared in 25/25/50 (phr), on which the effect of adding carbon black, nano clay )C15A), and nano-silica was examined. Rheometric, tensile, and hardness measurement tests were performed on the prepared samples. The nano silica-containing sample showed an inhibitory effect in curing, while the modified nano clay-containing sample showed an accelerating effect on the curing process. The results revealed that the presence of nano-silica caused higher elongation at break. TEM analysis was performed from cross-linked samples to ensure the exfoliation of nano additives in the matrix. The results confirmed the suitable distribution and dispersion of the nanoparticles in the composite samples.
  • Chemoinformatic Design of Phthalazinone Analogues as Novel Dengue Virus
           NS2B-NS3 Protease Inhibitors with Enhanced Pharmacokinetics

    • Abstract: Dengue fever is the most common and important arthropod-borne viral illness in humans. However, no effective medications or vaccinations exist to prevent this condition. The dengue viral (DENV) protease non-structural protein (NS) 2B-3 is a possible target for antiviral treatment. Based on the lead compound reported in our earlier study, eight phthalazinone analogues were designed using a structure-based drug design approach, which involved systematic alterations to the various positions of the benzyl ring bearing carbamate pharmacophore and carbamate terminal chain length of the lead. These compounds were also evaluated for in silico ADME properties and drug-likeness. The molecular docking scores of the design ligands were greater than the template’s binding score, ranging from-8.9 to-9.60 kcal/mol, and also higher than those of the Ribavirin and the co-crystalized protease ligand, which were -8.90, -6.10, and -8.10 kcal/mol, respectively. All of the developed ligands satisfied Lipinski's requirements with good synthetic accessibility (3.07–3.41) and a better ADME profile than the template, indicating that they were highly bioavailable and simple to synthesize in the laboratory. Phthalazinone derivatives with higher binding scores (-9.0 to -9.60 kcal/mol) were designed and found to interact well with the DENV NS2B-NS3 protease. The compounds also have significantly improved pharmacokinetic and ADME properties compared to their parent template. The designed compounds could be used as a starting point for developing potent DENV NS2B-NS3 protease inhibitors with suitable pharmacokinetic and ADME properties.
  • Investigation of Structural, Electronic, and Optical Properties of SrTiO3
           and SrTi0.94Ag0.06O3 Quantum Dots Based Semiconductor Using First
           Principle Approach

    • Abstract: Due to the legitimate crystal size of SrTiO3, in this work, a synthesized compound was introduced and structurally characterized as the quantum dots. The crystal of SrTiO3 was designed using computational tools. There is no obtainable information for hypothetical and conceptual studies, and computational studies. First, using the CASTAP code from material studio 8.0 the structural geometry was optimized using the generalized gradient approximation (GGA) with the hybrid functional, Perdew-Burke-Ernzerhof (PBE) to calculate the electronic structure, geometry, and optical properties for the SrTiO3. The crystal size of the optimized structure was 2.0 nm for both SrTiO3 and SrTi0.94Ag0.06O3, which stays in quantum dots. With the help of GGA with PBE,  the band gap was recorded at 1.77 eV, and for evaluating the nature of 5s, 4p, and 3d orbitals for a Sr atom, 4s, 3p and 3d orbitals for Ti atom, 5s, 4p, and 4d orbitals for Ag atom and 2s, and 2p orbitals for O atom for SrTiO3 are obtained. Density of state(DOS) and the partial Density of state(PDOS) of SrTi0.94Ag0.06O3 were replicated. The optical properties, like absorption, reflection, refractive index, and conductivity, were replicated, dielectric function and loss function was computed. By replacing the Ti atom on SrTiO3 6% Ag atom was doped to elaborate the demeanor nature, and because of this 0.00 eV band gap was obtained having a molecular formula by SrTi0.94Ag0.06O3 , as well as the optical conductivity and optical absorption was soared compared with parent SrTiO3. 
  • Complexation of Ag(I) with 8-Hydroxyquinoline: Synthesis, Spectral Studies
           and Antibacterial Activities

    • Abstract: In the present study, silver complex with 8-hydroxyquinoline (8-HQ) was synthesized and characterized by FT IR and UV-VIS spectroscopic methods. The stoichiometric ratio, molar absorptivity, and formation constant were evaluated using UV-VIS spectrophotometric method. Both oxygen and nitrogen atoms from 8-HQ were included in the complex formation as stated by the spectral data. The UV-VIS spectrophotometric data indicated the formation of (1:1) complex with a formation constant of 4.2x108. Also, the antimicrobial effects of the ligand and the complex were examined in vitro. The diffusion style was used to investigate the antimicrobial activity on some chosen gram-positive and gram-negative bacteria. The ligand and its metal complex possessed antibacterial activity for particular bacteria such as Staphylococcus aureus and Proteus spp. The antimicrobial activity of the complex was higher with gram-negative bacteria. Meanwhile, the 8-HQ was found to have an appreciably higher capability to inhibit the growth of the gram-positive bacteria.
  • Molecular Docking of Inhibitory Activities of Syzygium Cordatum against
           Mycobacterium Tuberculosis

    • Abstract: Tuberculosis remains a significant infectious disease-causing over 1.8 million deaths a year, making it one of the world’s most deadly human pathogens. Phytochemicals from natural products are intensely becoming alternative sources of antimicrobial agents with striking mechanisms of action and common side effects compared to synthetic drugs such as isoniazid (−4.7 kcal/mol), pyrazinamide (−4.4 kcal/mol), and ethambutol (−4.5 kcal/mol). Isolated phytochemicals from the bark of Syzygium cordatum were evaluated for antimicrobial activity against mycobacterium tuberculosis through molecular docking. It was observed that quite a number of the phytochemicals have good binding affinities much better than those of the commonly used first-line drugs. Pharmacokinetics analysis of these phytochemicals revealed that binding affinity alone is not enough to prove the potency of a promising drug candidate. Only 7 compounds among the 18 screened compounds passed all the analyses and are identified as potential mycobacterium tuberculosis (4RHT) inhibitors. This study thereby recommends Arjunolic acid (−8.2 kcal/mol), Caffeic acid (−5.8 kcal/mol), Cinnamic acid (−5.6 kcal/mol), Epifriedelinol (−8.9 kcal/mol), Friedelin (−8.8 kcal/mol), Hexahydroxydiphenic acid (−6.6 kcal/mol) and Sinapic acid (−5.3 kcal/mol) as potential inhibitors of mycobacterium tuberculosis (4 RHT) with better pharmacokinetics and bioavailability.
  • GC-MS Analysis of Methanol Extract of Strychnos Innocua (Delile) Root Bark

    • Abstract: The use of plant products as medicines could be traced as far back as the beginning of human civilization. The medicinal plant “Strychnos innocua (a Loganiaceae plant)” is a deciduous shrub growing 2-12 m tall. This study aimed at using GC-MS to determine the chemical composition and antifungal activity of a root bark methanol extract against Candida krusei. The plant sample was collected and identified at Ahmadu Bello University, Zaria. The maceration extraction method was used to obtain the methanol root bark extract. The chromatogram from the GC-MS analysis revealed sixty-four (64) peaks corresponding to fifty-five phytoconstituents from various organic groups. Among the significant compounds discovered are 9,12-Octadecadienoic acid (5.48%), Benzofuran, 6-ethenyl-4,5,6,7-tetrahydro-3,6-dimethyl-5-isopropenyl-, trans- (6.72%), Tetradecanoic acid, 12-methyl-, methyl ester (6.87%), Ethyl Oleate (8.29%), 1,2-Benzenedicarboxylic acid, butyl 8-methylnonyl ester (9.10%), Linoleic acid ethyl ester (10.31%) with 6-Octadecenoic acid, methyl ester and peak area of 11.42% being considered the highest peak area. In contrast, Bicyclo[13.1.0]hexadecan-2-one with a peak of 0.03% is considered the lowest peak area. It can be concluded that the phytocompounds discovered in the root bark methanol extract of Strychnos innocua could be valuable in treating some human ailments.
  • In-silico Design of Oxadiazole Hybrids as Potential Inhibitors of Dengue
           Virus NS2B-NS3 Protease

    • Abstract: This study aimed at designing highly potent dengue virus (DENV) inhibitors targeting the NS2B-NS3 protease from 1,2-benzisothiazol-3(2H)-one-1,3,4-oxadiazole (BTZO) hybrid through quantitative-structure-activity relationship (QSAR) and subsequently structure-based design, molecular docking, and ADMET (Adsorption-Distribution-Metabolism-Excretion Toxicity) of the designed BTZO derivatives. A QSAR model was developed to correlate the biological activity with the descriptor calculated from the BTZO hybrid using multiple linear regression. The model was validated and the information from the model was used to design more potent derivatives which were evaluated through molecular docking and ADMET prediction. The QSAR model showed good statistical quality (R2Training = 0.89228, R2predicted = 0.72734 R2adjusted = 0.87074, Q2LOO = 0.81896, and cR2p = 0.8154) leading to the design of nine active BTZO derivatives with better inhibitory activity than the lead compound (7n). A binding score of -23.731, -20.210, -23.568 kcal/mol better than Panduratin and Ribavirin (-14.1715, -17.2571 kcal/mol) for compounds C-148, C-205, and C-206 respectively were obtained, including good ADMET properties. This discovery not only aided in understanding the binding manner of BTZO hybrid to the NS2B-N3 targets but also provided information for the development of active NS2B-N3 protease inhibitors.
  • Synthesis and Biological Study of Substituted 2”-Hydoxy,
           2”,4”-dichloro Chalcones and Their Co(II), Cu(II) and Ni(II) Complexes
           for Their Antioxidant and Antimicrobial Potentials

    • Abstract: 2-methoxy-2-hydroxychalcone (2M2HC) and 4-methoxy-2,4-dichlorochalcone (4M24DC) and their metal complexes were synthesized, characterised and confirmed by melting point determination, Fourier transform infrared (FT-IR), UV-Visible, 1H-NMR, EI-MS and AAS spectroscopic techniques. Elemental analysis was carried out and found in agreement with the calculated values. Metal(II) complexes, [M(L1-2)2], [where M = Ni(II), Cu(II), Co(II); L=2-methoxy-2-hydroxychalcone (2M2HC) and 4-methoxy-2,4-dichlorochalcone (4M24DC)] were subsequently prepared. The biological evaluation of the synthesized chalcone derivatives and the metal complexes were carried out. The chalcones and their metal complexes were screened for antioxidant (DPPH; 2,2-diphenyl-1-picrylhydrazyl and ABTS; 2,2-azino-bis(3-alkylbenzothiazoline-6-sulphonic acid) and antimicrobial activities. Overall, the ligands (chalcones) and their metal complexes demonstrated good to moderate antioxidant and antimicrobial activities.
  • Assessment of Failure Mechanisms in an Industrial Firewater Pipeline: A
           Case Study

    • Abstract: In this case study, the major mechanisms contributing to failure of a petrochemical firewater (FW) pipeline were assessed. The outer surface of FW pipe exhibited general corrosion and formation of noticeable pits due to separation of wrapping coating. The results of XRF, EDS, and XRD analysis demonstrated the presence of Fe2O3, CaCO3, SiO2, and NaCl indicating the presence of iron oxide (Fe2O3) and silica (SiO2) as corrosion products, and CaCO3 and NaCl as sediments found in water. The formation of deposits (precipitates) on the whole internal surface of the pipe and occurrence of general corrosion, under-deposit corrosion, and tuberculation was confirmed by visual inspection and microscopic examination (SEM). The deposits formed in the pipe may originate and/or accelerate corrosion through forming oxygen depleted area under deposit, playing as anodic region compared to the surrounding area and lead to more aggressive corrosive attack under the deposit. Moreover, the tubercles were the main reason of formation of oxygen concentration cells as the oxygen-deficient sites beneath the tubercles playing as anodic regions and surrounding areas act as cathodic regions resulting in localized corrosion.
School of Mathematical and Computer Sciences
Heriot-Watt University
Edinburgh, EH14 4AS, UK
Tel: +00 44 (0)131 4513762

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