Original Article

Molecular docking studies to identify promising natural inhibitors targeting SARS-CoV-2 nsp10-nsp16 protein complex


  • Anuradha Bhardwaj
  • Swati Sharma
  • Sandeep Kumar Singh

Received Date: 30.06.2021 Accepted Date: 05.07.2021 Turk J Pharm Sci 0;0(0):0-0 [e-Pub]

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection is the leading cause of mortality globally since December 2019. The ability of rapid transmission of this life-threatening virus, spreading across 202 countries in the world has demanded an immediate need for anti- SARS-CoV-2 drugs. Though there are many druggable targets of Corona already known like spike (S) protein, envelope (E) protein, membrane (M) protein, nucleocapsid (N) protein, and hemagglutinin esterase (HE) glycoprotein. However, the key player in the viral genome replication that may also likely help the virus to escape from the human immune system is a complex of 2 non-structural proteins viz. nsp16-the catalytic subunit and nsp10-the stimulatory subunit encoding for 2′-O-MTase. Natural compounds have already been proven as potential drug candidates in the treatment of diseases ranging from common-flu to cancer. Various compounds of natural origin like curcumin, allicin, have been widely used in antiviral therapies and other various human diseases. Since the experimental analysis (in-vivo and in-vitro) of such natural compounds is time-consuming and costly and presents a major roadblock in harnessing their benefits. This motivates us to anticipate several plant-derived compounds against SARSCoV- 2 by performing in-silico studies (Docking analysis) of 10 shortlisted natural compounds Allicin, Ajoene, Carvacrol, Coumarin, Curcumin, Menthol, Eugenol, Theaflavin, Ursolic acid, and Catechin with their probable target complexes. In this study, we tried to identify the potent natural compound as a common drug against this deadly virus using in-silico approaches.

Keywords: SARS-CoV-2, nsp10-nsp16 protein complex, natural compounds, molecular docking, Corona, anti-viral natural compounds, and drug design.