Calotropin from milk of Calotropis gigantean a potent inhibitor of COVID 19 corona virus infection by Molecular docking studies

TL;DR

This study uses molecular docking to explore Calotropin from Calotropis gigantea as a potential inhibitor of SARS-CoV-2's main protease, suggesting it could be a basis for herbal COVID-19 treatments.

Contribution

First in-silico analysis of Calotropin binding to SARS-CoV-2 Mpro, demonstrating its potential as a COVID-19 therapeutic candidate.

Findings

Calotropin shows effective binding to Mpro in docking studies.

Hydrophobic interactions stabilize the Calotropin-Mpro complex.

Potential for herbal-based COVID-19 treatment development.

Abstract

SARS-CoV-2 (COVID-19), a positive single stranded RNA virus, member of corona virus family, is spreading its tentacles across the world due to lack of drugs at present. Being associated with cough, fever, and respiratory distress, this disease caused more than 15 % mortality worldwide. Due to its vital role in virus replication, Mpro/3CLpro has recently been regarded as a suitable target for drug design. The current study focused on the inhibitory activity of Calotropin, a component from milk of Calotropis gigantean, against Mpro protein from SARS-CoV-2. Till date there is no work is undertaken on in-silico analysis of this compound against Mpro of COVID-19 protein. In the present study, molecular docking studies were conducted by using Patchdock tool. Protein Interactions tool was used for protein interactions. The calculated parameters such as docking score indicated effective binding of Calotropin to Mpro protein. Interactions results indicated that, Mpro/ Calotropin complexes forms hydrophobic interactions. Therefore, Calotropin may represent potential herbal treatment to act as COVID-19 Mpro inhibitor. However, further research is necessary to investigate their potential medicinal use.