Abstract：
:Corona Virus Disease 2019 (COVID-19) caused by Severe Acute Respiratory Syndrome coronavirus (SARS CoV-2) has been declared a worldwide pandemic by WHO recently. The complete understanding of the complex genomic structure of SARS CoV-2 has enabled the use of computational tools in search of SARS CoV-2 inhibitors against the multiple proteins responsible for its entry and multiplication in human cells. With this endeavor, 177 natural, anti-viral chemical entities and their derivatives, selected through the critical analysis of the literatures, were studied using pharmacophore screening followed by molecular docking against RNA dependent RNA polymerase and main protease. The identified hits have been subjected to molecular dynamic simulations to study the stability of ligand-protein complexes followed by ADMET analysis and Lipinski filters to confirm their drug likeliness. It has led to an important start point in the drug discovery and development of therapeutic agents against SARS CoV-2.
journal_name
J Mol Structjournal_title
Journal of molecular structureauthors
Gajjar ND,Dhameliya TM,Shah GBdoi
10.1016/j.molstruc.2021.130488keywords:
["3CLpro, 3-chymotrypsin-like protease","ACE, Angiotensin converting enzyme","ADMET, Absorption, distribution, metabolism, excretion, and toxicity","ASL, Atom specification language","COVID-19, Corona virus disease-2019","Dscore, Druggability score","EM, Electron microscopy","HB, Hydrogen bond","MD simulation","MD simulation, Molecular dynamic simulation","Molecular docking","Mpro","Mpro, Main protease","Natural products","PLpro, Papain-like protease","RMSD, Root mean square deviation","RMSF, Root mean square fluctuation","RdRP, RNA-dependent RNA polymerase","RdRp","RoG, Radius of gyration","SARS CoV-2","SARS CoV-2, Severe acute respiratory syndrome coronavirus 2","SASA, Solvent accessible surface area","SP, Standard precision","WHO, World health organization","nsp, Non-structural protein"]subject
Has Abstractpub_date
2021-09-05 00:00:00pages
130488eissn
0022-2860issn
1872-8014pii
S0022-2860(21)00621-9journal_volume
1239pub_type
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