Abstract Title:

Potentiality ofagainst SARS-CoV-2: identified by a rational computer aided drug design method.

Abstract Source:

J Biomol Struct Dyn. 2021 Mar 15:1-18. Epub 2021 Mar 15. PMID: 33719855

Abstract Author(s):

Debanjan Sen, Samhita Bhaumik, Pradip Debnath, Sudhan Debnath

Article Affiliation:

Debanjan Sen


Coronavirus disease 2019 (COVID-19) has created a global human health crisis and economic setbacks. Lack of specific therapeutics and limited treatment options against COVID-19 has become a new challenge to identify potential hits in order to develop new therapeutics. One of the crucial life cycle enzymes of SARS-CoV-2 is main protease (M), which plays a major role in mediating viral replication, makes it an attractive drug target. Virtual screening and three times repeated 100 ns molecular dynamics simulation of the best hits were performed to identify potential SARS-CoV-2 Minhibitors from the available compounds of an antiviral plantThree flavonoids isorhamnetin (), kaempferol () and apigenin () showed good binding affinity, stable protein-ligand complexes throughout the simulation time, high binding energy and similar binding poses in comparison with known SARS-CoV-2 Minhibitor baicalein. Therefore, different parts ofmay be emerged as a potential preventive and therapeutic against COVID-19.Communicated by Ramaswamy H. Sarma.

Study Type : In Vitro Study

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