Roney, Miah and Khai Voon, Kelvin Wong and Huq, AKM Moyeenul and Rullah, Kamal and Tajuddin, Saiful Nizam and Abd Hamid, Hazrulrizawati and Mohd Aluwi, Mohd Fadhlizil Fasihi (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). pp. 1021-1038. ISSN 1309-0801 E-ISSN 2630-6344
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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 (Journal) |
|---|---|
| Additional Information: | 9020/108763 |
| Uncontrolled Keywords: | influenza, usnic acid, pharmacophore, molecular docking, MD simulation |
| Subjects: | R Medicine > RS Pharmacy and materia medica > RS403 Materia Medica-Pharmaceutical Chemistry |
| Kulliyyahs/Centres/Divisions/Institutes (Can select more than one option. Press CONTROL button): | Kulliyyah of Pharmacy Kulliyyah of Pharmacy > Department of Pharmaceutical Chemistry |
| Depositing User: | Dr Kamal Rullah |
| Date Deposited: | 11 Dec 2023 15:59 |
| Last Modified: | 11 Mar 2024 08:13 |
| URI: | http://irep.iium.edu.my/id/eprint/108763 |
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