Author: Ibrahim, F. M.; Holik, H. A.; Achmad, A.
Title: In-silico studies of amentoflavone and its derivatives against sars-cov-2 Cord-id: gbkvsihk Document date: 2021_1_1
ID: gbkvsihk
Snippet: The COVID-19 pandemic caused by SARS-CoV-2 infection is of global concern. The SARS-CoV-2 main protease (Mpro2, PDB ID: 6LU7), is an important SARS-CoV-2 enzyme in mediating viral replication and transcription, making it very strategic to be a drug target. Amentoflavone and its derivatives underwent molecular docking and 3D ligan-based pharmacophore modeling to analyze their molecular interactions against Mpro2 and evaluation for their absorption, distribution, metabolism, excretion, (ADME) prop
Document: The COVID-19 pandemic caused by SARS-CoV-2 infection is of global concern. The SARS-CoV-2 main protease (Mpro2, PDB ID: 6LU7), is an important SARS-CoV-2 enzyme in mediating viral replication and transcription, making it very strategic to be a drug target. Amentoflavone and its derivatives underwent molecular docking and 3D ligan-based pharmacophore modeling to analyze their molecular interactions against Mpro2 and evaluation for their absorption, distribution, metabolism, excretion, (ADME) properties. Fifty-one compounds had better docking parameters than comparison compound (remdesivir) and S29 is the best-docked compound (ΔG=-13.06 kcal/mol). Amentoflavone derivatives are promising candidates for novel anti-COVID agents. © 2021, Rasayan Journal of Chemistry, c/o Dr. Pratima Sharma. All rights reserved.
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