Genetic Algorithm-Based Docking of Potent Inhibitors Against SARS-CoV-2 Main Protease: A Comparison Between Natural Products and Synthetic Drugs.

Pragadeeshwara Rao R, Tinku Basu

10.26434/chemrxiv.12526592.v1

Research curated

Abstract

The Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused coronavirus disease-2019 (COVID-19) pandemic. Despite the intensive research currently, there are no therapeutics and vaccines available. As the main protease (MPro) plays a vital role in SARS-CoV-2, it is an attractive drug target. Herein we report, potential inhibitors form natural products and synthetic drugs against MPro. In detail, we studied the interaction of inhibitors (Curcumin, Theaflavin, Deserpidine, Betulinic acid, Sinigrin, Emodin, Leptodactylone, Synthetic drugs, Lopinavir, Ritonavir, Indinavir, Amprenavir, Darunavir, Nelfinavir, Remdesivir, Saquinavir, Sivelestat, Galidesivir, and Favipiravir) with the catalytic site of MPro. Lastly, ADME (Absorption, Distribution, Metabolism, and Excretion) properties of Natural products and synthetic drugs are explored. We identified eight potential inhibitors against MPro .

Source: ChemRxiv

Related molecules

Name	Synonyms	Genes
Theaflavin
Betulinic acid
Sinigrin
Emodin
Leptodactylone
Sivelestat
Galidesivir
Saquinavir
Deserpidine
Nelfinavir
3C-like protease	3CLpro, Mpro, SARS coronavirus main peptidase, 3CLpro-SARS-CoV-2	rep, ORF1a-1b
Remdesivir
Curcumin
Ritonavir
Darunavir
Amprenavir
Favipiravir	favilavir, Avifavir
Lopinavir
Indinavir

Related interactions

Target	Drug	Type	Result
3C-like protease	Theaflavin	Computational	negative
3C-like protease	Deserpidine	Computational	negative
3C-like protease	Betulinic acid	Computational	negative
3C-like protease	Sinigrin	Computational	positive
3C-like protease	Emodin	Computational	positive
3C-like protease	Leptodactylone	Computational	negative
3C-like protease	Darunavir	Computational	negative
3C-like protease	Sivelestat	Computational	positive
3C-like protease	Galidesivir	Computational	negative
3C-like protease	Favipiravir	Computational	negative
3C-like protease	Amprenavir	Computational	negative
3C-like protease	Nelfinavir	Computational	positive
3C-like protease	Indinavir	Computational	negative
3C-like protease	Curcumin	Computational	positive
3C-like protease	Saquinavir	Computational	positive
3C-like protease	Remdesivir	Computational	positive
3C-like protease	Ritonavir	Computational	negative
3C-like protease	Lopinavir	Computational	positive