Identification of natural compounds as potent inhibitors of SARS-CoV-2 main protease using combined docking and molecular dynamics simulations

Coronavirus disease 2019 (COVID-19) has emerged from China and globally affected the entire population through the human-to-human transmission of a newly emerged virus called severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The genome of SARS-CoV-2 encodes several proteins that are esse...

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Bibliographic Details
Main Authors:	Deeba Shamim Jairajpuri, Afzal Hussain, Khalida Nasreen, Taj Mohammad, Farah Anjum, Md. Tabish Rehman, Gulam Mustafa Hasan, Mohamed F. Alajmi, Md. Imtaiyaz Hassan
Format:	Article
Language:	English
Published:	Elsevier 2021-04-01
Series:	Saudi Journal of Biological Sciences
Subjects:	SARS-CoV-2 main protease Natural compounds Drug discovery Virtual high-throughput screening Molecular dynamics simulation Small molecule inhibitors
Online Access:	http://www.sciencedirect.com/science/article/pii/S1319562X21000401

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http://www.sciencedirect.com/science/article/pii/S1319562X21000401

Identification of natural compounds as potent inhibitors of SARS-CoV-2 main protease using combined docking and molecular dynamics simulations

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