In Silico Study towards Repositioning of FDA-Approved Drug Candidates for Anticoronaviral Therapy: Molecular Docking, Molecular Dynamics and Binding Free Energy Calculations

In Silico Study towards Repositioning of FDA-Approved Drug Candidates for Anticoronaviral Therapy: Molecular Docking, Molecular Dynamics and Binding Free Energy Calculations

The SARS-CoV-2 targets were evaluated for a set of FDA-approved drugs using a combination of drug repositioning and rigorous computational modeling methodologies such as molecular docking and molecular dynamics (MD) simulations followed by binding free energy calculations. Six FDA-approved drugs inc...

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Bibliographic Details
Main Authors: Wesam S. Qayed, Rafaela S. Ferreira, José Rogério A. Silva
Format: Article
Language:English
Published: MDPI AG 2022-09-01
Series:Molecules
Subjects:
anti-COVID-19
drug repositioning
molecular docking
molecular dynamic simulations
binding free energy
Online Access:https://www.mdpi.com/1420-3049/27/18/5988

Internet

https://www.mdpi.com/1420-3049/27/18/5988

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