Computational investigations of three main drugs and their comparison with synthesized compounds as potent inhibitors of SARS-CoV-2 main protease (Mpro): DFT, QSAR, molecular docking, and in silico toxicity analysis

Computational investigations of three main drugs and their comparison with synthesized compounds as potent inhibitors of SARS-CoV-2 main protease (Mpro): DFT, QSAR, molecular docking, and in silico toxicity analysis

In this study, we examined five previously synthesized compounds and checked their binding affinity towards the SARS-CoV-2 main protease (Mpro) by molecular docking study, and compared the data with three FDA approved drugs, i.e., Remdesivir, Ivermectine and Hydroxychlorochine. In addition, we have...

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Bibliographic Details
Main Authors: Ranjan K. Mohapatra, Lina Perekhoda, Mohammad Azam, Marharyta Suleiman, Ashish K. Sarangi, Anton Semenets, Lucia Pintilie, Saud I. Al-Resayes
Format: Article
Language:English
Published: Elsevier 2021-03-01
Series:Journal of King Saud University: Science
Subjects:
SARS-CoV-2
DFT
QSAR
In silico toxicity analysis
Docking studies
Online Access:http://www.sciencedirect.com/science/article/pii/S1018364720304286

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