Roney, Miah and Wong, Kelvin Khai Voon and Huq, A. K. M. Moyeenul and Rullah, Kamal and Saiful Nizam, Tajuddin and Hazrulrizawati, Hamid and Mohd Fadhlizil Fasihi, Mohd Aluwi (2023) Pharmacophore-based molecular docking of usnic acid derivatives to discover anti-viral drugs against influenza A virus. Journal of Research in Pharmacy, 27 (3). 1021 -1038. ISSN 2630-6344. (Published)
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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.
| Item Type: | Article |
|---|---|
| Additional Information: | Indexed by Scopus |
| Uncontrolled Keywords: | Influenza; MD Simulation; Molecular docking; Pharmacophore; Usnic acid |
| Subjects: | Q Science > Q Science (General) Q Science > QD Chemistry R Medicine > RA Public aspects of medicine R Medicine > RM Therapeutics. Pharmacology |
| Faculty/Division: | Faculty of Industrial Sciences And Technology Institute of Postgraduate Studies Centre for Bioaromatic Research (Bioaromatic Centre) |
| Depositing User: | Mrs Norsaini Abdul Samat |
| Date Deposited: | 01 Aug 2023 04:12 |
| Last Modified: | 01 Aug 2023 04:12 |
| URI: | http://umpir.ump.edu.my/id/eprint/38188 |
| Download Statistic: | View Download Statistics |
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