J. Maowa, Hosen, A. Alam, K. M. Rana, Y. Fujii, Y. Ozeki, S. Kawsar
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引用次数: 1
Abstract
In this investigation, we have optimized uridine and its acylated derivatives employing density functional theory (DFT). All designed derivatives were optimized at the B3LYP/3-21G level of theory. Charge distribution, polarizability, and thermodynamic properties such as free energy, heat capacity, and entropy of modified derivatives were explored in the subsequent analysis to evaluate how certain groups impact the drug properties. To understand the mode of binding and molecular interaction, molecular docking calculation was carried out to point out the potential inhibitors of the SARS-CoV-2 main protease (PDB: 6Y84 and 6LU7) by screening a total of fourteen derivatives which exhibited significant antibacterial and antifungal activities. It was observed that all derivatives were thermodynamically more stable and some of them were more chemically reactive than others. Most of the compounds, studied out here could bind near the crucial catalytic residues, HIS41, and CYS145 of the main protease, and the compounds were surrounded by other active site residues like GLY143, MET49, MET165, GLY143, HIS163, PRO168, GLU166, GLN189, and SER144. Finally, all the modified uridine derivatives were analyzed in silico ADMET and drug-like properties. Our patulous computational and statistical analysis showed that these selected uridine derivatives may use as potential inhibitors against the SARS-CoV-2 Mpro.
期刊介绍:
The motivation for this new journal is the tremendous increasing of useful articles in the field of Physical Chemistry and the related subjects in recent years, and the need of communication between Physical Chemists, Physicists and Biophysicists. We attempt to establish this fruitful communication and quick publication. High quality original papers in English dealing with experimental, theoretical and applied research related to physics and chemistry are welcomed. This journal accepts your report for publication as a regular article, review, and Letter. Review articles discussing specific areas of physical chemistry of current chemical or physical importance are also published. Subjects of Interest: Thermodynamics, Statistical Mechanics, Statistical Thermodynamics, Molecular Spectroscopy, Quantum Chemistry, Computational Chemistry, Physical Chemistry of Life Sciences, Surface Chemistry, Catalysis, Physical Chemistry of Electrochemistry, Kinetics, Nanochemistry and Nanophysics, Liquid Crystals, Ionic Liquid, Photochemistry, Experimental article of Physical chemistry. Mathematical Chemistry.