In Silico Molecular Docking and ADMET Analysis of Quinoline Compounds as Anti-SARS-CoV-2 Agents

Abstract

The emergence of SARS-CoV-2 has triggered the COVID-19 pandemic, prompting urgent research into effective antiviral treatments. This manuscript focuses on the computational investigation of novel quinoline derivatives synthesized for their potential as anti-COVID-19 medications. Molecular docking simulations and computational pharmacokinetic evaluations were conducted on four quinoline derivatives (QD1–QD4) to assess their activity against SARS-CoV-2. We checked how well these derivatives bind to the SARS-CoV-2 main protease (Mpro) using molecular docking analysis. Results showed that all derivatives exhibited moderate activities against the target protein, with QD4 demonstrating the highest affinity. We also conducted ADME (absorption, distribution, metabolism, and excretion) and toxicity evaluations to evaluate the drug-likeness of the lead molecules. The derivatives’ physicochemical properties and pharmacokinetic parameters indicate their potential as drug-like molecules with favorable bioavailability and low toxicity. In summary, our research suggests that these recently discovered quinoline compounds show great promise for further advancement as antiviral treatments for COVID-19.

Received: 16 March 2025 | Revised: 12 June 2025 | Accepted: 8 September 2025

Conflicts of Interest

The authors declare that they have no conflicts of interest to this work.

Data Availability Statement

Data sharing is not applicable to this article as no new data were created or analyzed in this study.

Author Contribution Statement

Sidra Batool: Conceptualization, Methodology, Software, Validation, Formal analysis, Investigation, Resources, Data curation, Writing – original draft, Writing – review & editing, Visualization, Project administration. Ayesha Afzal: Methodology, Software, Validation, Formal analysis, Investigation, Resources, Data curation, Writing – original draft, Writing – review & editing, Visualization. Muhammad Zeeshan: Conceptualization, Validation, Resources, Data curation, Writing – original draft, Writing – review & editing, Visualization, Supervision, Project administration, Funding acquisition.