Molecular docking study of co-trimoxazole against SARS-CoV-2 main protease and RNA-dependent RNA polymerase: An in silico approach

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Published: Nov 8, 2024
DOI: https://doi.org/10.69598/sehs.18.24050012
Keywords:
COVID-19 SARS-CoV-2 co-trimoxazole main protease RNA-dependent RNA polymerase molecular docking

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Nommanudien Naibkhil
Department of Biochemistry, Faculty of Pharmacy, Kabul University, Kabul, Afghanistan
Ahmad Tamim Ghafari
Department of Pharmacology, Faculty of Pharmacy, Kabul University, Kabul, Afghanistan. Corresponding author's e-mail: tamim.ghafari@yahoo.com

Abstract

The coronavirus disease 2019 (COVID-19) pandemic, driven by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has caused significant morbidity and mortality worldwide. Although various therapeutic options are being explored, there is still a need for effective treatments. Co-trimoxazole, a broad-spectrum antibiotic, has shown promising results in clinical studies in patients with COVID-19; however, its direct antiviral activity remains unclear. Thus, this study aimed to evaluate the direct effect of co-trimoxazole on SARS-CoV-2 using computational approaches. The molecular interactions for co-trimoxazole were analyzed against two vital SARS-CoV-2 proteins, the main protease (Mpro) and the RNA-dependent RNA polymerase (RdRp), using AutoDock Vina. Our findings reveal that both components of co-trimoxazole, sulfamethoxazole, and trimethoprim, exhibit good binding affinities with Mpro and RdRp, implying their potential inhibitory effects on viral replication with binding energies of < - 6 kcal/mol, which were close to reference drugs. This suggests that co-trimoxazole may offer therapeutic benefits for COVID-19 patients, beyond its ability to reduce inflammation and secondary infections. More clinical studies are warranted to investigate its safety and potential as a treatment option for COVID-19.

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How to Cite
Naibkhil, N., & Ghafari, A. T. (2024). Molecular docking study of co-trimoxazole against SARS-CoV-2 main protease and RNA-dependent RNA polymerase: An in silico approach. Science, Engineering and Health Studies, 18, 24050012. https://doi.org/10.69598/sehs.18.24050012
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Volume 18, 2024
Section
Health sciences
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This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

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