The GC/MS and docking method were used to investigate the active coronaviral protein, the Main Protease (Mpro). This coronaviral protein was tested using Autodock with phytocompounds isolated from methanol extract made from T. polium leaves. According to the GC/MS results, the le...
Open access
Research Article10.9734/jpri/2022/v34i10A35512
In this study, vitamin D has shown greater efficacy of binding with Mpro of COVID-19 compared to the recently recommended drugs. The docking study was simulated to streamline interaction effects of Vitamin D, Remdesivir, Chloroquine, Hydroxychloroquine, Aspirin, and Azithromycin...
Open access
Research Article10.9734/jpri/2021/v33i29B31603
The desert truffle is a wild mushroom, also referred to as Kamah or Fagaa. Kamah is a rich source of polysaccharides that have medicinal, antitumoral, antibacterial, and immune-stimulant effects. Studies of hypogeous fungi, especially desert truffles, have recently entered tradit...
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Research Article10.9734/jpri/2021/v33i24B31437
The research investigated the possible antifungal behavior of forty-four truffles bioactive compounds conducted to investigate the interaction modes of these inhibitors against three different types of the fungal proteins: Candida albicans, Blastomyces dermatitidis, and Ganoderma...
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Research Article10.9734/jpri/2021/v33i531179
Ghassab M. Al-Mazaideh, Taher S. Ababneh, Khalid H. Abu-Shandi, Rasheed M. A. Q. Jamhour, Haya J. Ayaal Salman, Ashraf M. Al-Msiedeen & Salim M. Khalil·Physical Science International Journal·2016
Density functional theory (DFT) calculations have been performed on Mesembrine, Mesembrenone, Mesembrenol and Tortuosamine, using Gaussian 03 (G03) program with complete optimization of geometries. Quantum parameters and thermodynamic Gibbs function have been used to investigate...
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Research Article10.9734/PSIJ/2016/28273
Density functional theory (DFT) calculations have been performed to calculate the optimized geometries of stepwise fluorinated methylenecyclopentanes and 1-methylcyclopentenes. Increasing the number of fluorine atoms caused a destabilization of methylenecyclopentane. Perfluorinat...
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Research Article10.9734/IRJPAC/2016/28775
A theoretical study was performed on the methylenecyclobutane and 1-methylcyclobutene in the gas and aqueous phases using PM3 and DFT calculations. Methylenecyclobutane was found to be more stable than 1-methylcyclobutene in the gas and aqueous phases according to PM3 calculation...
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Research Article10.9734/IRJPAC/2016/28006
Seventeen compounds from Syzygium aromaticum are selected for exo-β-(1,3)-glucanases inhibitory activity by using molecular docking study. The compounds are uploaded from the PubChem database and molecular docking with AutoDock 1.5.6 tools is carried out. The molecular docking sc...
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Research Article10.9734/jpri/2020/v32i4631100
We have performed a DFT calculations on glucose, fructose, lactose, maltose and sucrose as corrosion inhibitors of aluminum with complete optimization of geometries using B3LYP/6-31 G level (d, p) to find a relation between the molecular structure and corrosion inhibition. Fronti...
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Research Article10.9734/IJBCRR/2016/29288
PM3 and DFT calculations have been performed with complete optimization of geometries on cyclohexanone, cyclopentanone, and acetone. The enol content trend determined in this work was cyclohexanone > cyclopentanone > acetone, which was found to agree with published experime...
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Research Article10.9734/ACSJ/2016/25048