Drug repurposing targeting COVID-19 3CL protease using molecular docking and machine learning regression approaches.

ABSTRACT: The COVID-19 pandemic has initiated a global health emergency, with an exigent need for an effective cure. Progressively, drug repurposing is emerging as a promising solution for saving time, cost, and labor. However, the number of drug candidates that have been identified for the treatment of COVID-19 is still insufficient, so more effective and thorough drug exploration strategies are required. In this study, we joined the molecular docking with machine learning approaches to find some prospective therapeutic candidates for COVID-19 treatment. We screened the 5903 approved drugs for their inhibition by targeting the replicating enzyme 3CLpro of SARS-CoV-2. Molecular docking is used to calculate the binding affinities of these drugs towards 3CLpro. We employed several machine learning app

SUBMITTER: Aqeel I 

PROVIDER: S-EPMC12119952 | biostudies-literature | 2025 May

REPOSITORIES: biostudies-literature