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Abstract


INTERNATIONAL JOURNAL OF INFORMATION TECHNOLOGY - Volume 38, Number 1, Jan-March

Pages: 77-88

In-silico STUDIES OF AMENTOFLAVONE AND ITS DERIVATIVES AGAINST SARS-COV-2

Faisal Maulana Ibrahim1 , Holis Abdul Holik1, ? and Arifudin Achmad2

Category: subject-2

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Abstract:

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 liganbased 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.

Keywords: : COVID-19, SARS-CoV-2, Amentoflavone, Molecular Docking, In-silico

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