Molecular docking study of co-trimoxazole against SARS-CoV-2 main protease and RNA-dependent RNA polymerase: An in silico approach
Year: 2024
Type: article
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.
Authors: Nommanudien Naibkhil, Ahmad Tamim Ghafari
Institution: Kabul University
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4404127223