Molecular modeling and simulations of some antiviral drugs, benzylisoquinoline alkaloid, and coumarin molecules to investigate the effects on Mpro main viral protease inhibition

Molecular modeling and simulations of some antiviral drugs, benzylisoquinoline alkaloid, and coumarin molecules to investigate the effects on Mpro main viral protease inhibition

Background: SARS-CoV-2 is a deadly viral disease and uncounted deaths occurs since its first appearance in the year 2019. The antiviral drugs, benzylisoquinoline alkaloids, and coumarin molecules were searched using different online engines for drug repurposing with SARS-CoV-2 and to investigate the...

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Bibliographic Details
Main Authors: Showkat Ahmad Mir, Rajesh Kumar Meher, Binata Nayak
Format: Article
Language:English
Published: Elsevier 2023-07-01
Series:Biochemistry and Biophysics Reports
Subjects:
SARS-CoV-2
Molecular docking
Coumarin scaffolds
Molecular dynamic simulations
Gibbs energy landscape
Free binding energy
Online Access:http://www.sciencedirect.com/science/article/pii/S2405580823000407

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http://www.sciencedirect.com/science/article/pii/S2405580823000407

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