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

Abstract

<p>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 (M<sup>Pro</sup>) 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 M<sup>Pro</sup>. 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 M<sup>Pro</sup>. Lastly, ADME (Absorption, Distribution, Metabolism, and Excretion) properties of Natural products and synthetic drugs are explored. We identified eight potential inhibitors against M<sup>Pro</sup>. <b></b></p>