Pharmacophore-based Molecular Docking of Usnic Acid Derivatives to Discover Anti-viral drugs Against Influenza A Virus

Year 2023, Volume: 27 Issue: 3, 1021 - 1038, 28.06.2025

Roney Miah Kelvin Wong Khai Voon Akm Moyeenul Huq Kamal Rullah Saiful Nizam Tajuddin Hazrulrizawati Adb Hamid Mohd Fadhlizil Fasihi Mohd Aluwi

Abstract

For decades, influenza virus infection has been a serious health concern due to seasonal epidemics and pandemics, and it is continuing on the rise today, yet there is no gold-standard medication available for treating influenza viral infection. As a result, better influenza medicine is necessary to prevent illness. The purpose of this work was to investigate how effective usnic acid derivatives were as antiviral medications against the influenza virus in a computational approach. To discover the prospective medication as an anti-influenza agent, we employed pharmacophore-based molecular docking, ADMET, and drug-likeness studies, CYP isoform analysis and MD simulation approaches. Using pharmacophore filtering processes, twenty-three (23) usnic acid derivatives were acquired from an in-house database of 340 usnic acid derivatives. A docking simulation on the Influenza A H1N1 polymerase resulted in four molecules with a high affinity for the protein. The pharmacokinetics and drug-likeness predictions yielded two hit compounds, which were then subjected to cytochrome P450 enzyme screening to provide the lead molecule, denoted as compound-4. In addition, MD simulation of lead compound (Compound-4) was performed to verify the stability of the docked complex and the binding posture acquired in docking experiments. The findings revealed that compound-4 is a promising option for antiviral treatment of influenza illness in the future.

Keywords

Influenza , Usnic acid , Pharmacophore , Molecular docking , MD Simulation

References

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