Viroinformatics-based investigation of SARS-CoV-2 core proteins for potential therapeutic targets

TL;DR

This study uses bioinformatics to identify potential therapeutic targets in SARS-CoV-2 by analyzing drug interactions with key viral proteins and exploring conserved regions for drug or antibody development.

Contribution

It combines in silico drug screening, protein interaction analysis, and sequence alignment to identify promising drug candidates and target sites on SARS-CoV-2 proteins.

Findings

Identified potential drugs interacting with Spike and RdRp proteins.

Highlighted conserved domains in Spike protein for targeted therapy.

Provided insights into virus mechanisms affecting blood oxygen levels.

Abstract

Due to SARS-CoV-2 (Severe Acute Respiratory Syndrome Coronavirus 2) being a novel virus, there are currently no known effective antiviral drugs capable of slowing its progress. To accelerate the discovery of potential drug candidates, bioinformatics based in silico drug discovery can be applied as a very robust tool. In the present study, more than 60 antiviral drugs already available on the market, were chosen after literature survey. These can be used in clinical trials for the treatment of COVID-19. In this study, these candidate drugs were ranked based on their potential to interact with the Spike protein and RdRp (RNA-dependent RNA polymerase) of SARS-CoV-2. Additionally, the mechanism of their action as well as how the virus infection can utilize Hemoglobin to decrease the oxygen level in blood is explained. Moreover, multiple sequence alignments of the Spike protein with 75 sequences of different viruses from the Orthocoronavirinae subfamily were performed. This gives insight into the evolutionarily conserved domains that can be targeted using drug or antibody treatment. This multidimensional study opens a new layer of understanding about the most effective drug-targetable sites on the Spike protein of SARS-CoV-2.