Molecular Docking Based in-Silico Approach Reveals the Potential Inhibitory Activity of NSAIDs against Sars-Cov-2 Proteins

Goal

To develop a library of non-steroidal anti-inflammatory drugs (NSAIDs) and evaluate their potential to retain potency against mutated strains of the SARS-CoV-2 virus.

My contribution

I conducted in silico docking analyses of 16 proposed NSAIDs against five pivotal wild-type and mutated proteins of SARS-CoV-2 that confer the virus its infectious and proliferative capacity. Additionally, I contributed to writing and preparing the manuscript, ensuring clarity and coherence in presenting the findings.

Results

Computational simulations revealed that several NSAIDs exhibit strong binding to the wild-type proteins of SARS-CoV-2. Notably, these NSAIDs demonstrated comparable binding activity against the mutated strains, suggesting their potential efficacy despite the virus’s propensity for mutation.

Research

A major challenge in developing treatments for SARS-CoV-2 lies in its high mutation rate, driven by its single-stranded RNA genome, which facilitates the emergence of new strains. This study establishes a computational foundation for investigating NSAIDs as viable therapeutic options, highlighting their ability to maintain binding efficacy across both wild-type and mutant strains. The findings offer a promising avenue for drug repurposing and inspire further experimental validation, contributing to the global effort to address the challenges posed by SARS-CoV-2 mutations.

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