Docking study for Protein Nsp-12 of SARS-CoV with Betalains and Alfa-Bisabolol

TL;DR

This study uses in silico docking to compare the binding of remdesivir and natural compounds like betalain and alfa-bisabolol to the SARS-CoV NSP-12 protein, aiming to identify potential COVID-19 inhibitors.

Contribution

It introduces a docking analysis of natural products as potential inhibitors of SARS-CoV NSP-12, expanding the search for COVID-19 therapeutics beyond synthetic antivirals.

Findings

Remdesivir shows binding affinity to NSP-12.

Betalain and alfa-bisabolol also bind to NSP-12, suggesting potential inhibitory effects.

Natural products may enhance antiviral activity when used synergistically.

Abstract

The present Health Crisis tests the response of modern science and medicine to finding treatment for a new COVID-19 disease. The presentation on the world stage of antivirals such as remdesivir, obeys to the continuous investigation of biologically active molecules with multiple theoretical, computational and experimental tools. Diseases such as COVID:19 remind us that research into active ingredients for therapeutic purposes should cover all available sources, such as plants. In the present work, in silico tools, specifically docking study, were used to evaluate the binding and inhibition capacity of an antiviral such as remdesivir on the NSP-12 protein of SARS-CoV, a polymerase that is key in the replication of the SARS-COV virus. The results are then compared with a docking analysis of two natural products (Alpha-Bisabolol and betalain) with SARS-CoV protein, in order to find more candidates for COVID-19 virus replication inhibitors. in addition to increasing studies that help explain the specific mechanisms of the SARs-CoV-2 virus, remembering that we will have to live with the virus for an indefinite time from now on. Finally, natural products such as betalains may have inhibitory effects of a small order but in conjunction with other synergistic active ingredients they may increase their inhibition effect on NSP-12 protein of SARS-CoV.