Pharmacophore-based molecular docking of usnic acid derivatives to discover anti-viral drugs against influenza A virus
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...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
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Marmara University
2023
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| Online Access: | http://umpir.ump.edu.my/id/eprint/38188/1/Pharmacophore-based%20Molecular%20Docking%20of%20Usnic%20Acid.pdf |
| _version_ | 1825815066107183104 |
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| author | Roney, Miah Wong, Kelvin Khai Voon Huq, A. K. M. Moyeenul Rullah, Kamal Saiful Nizam, Tajuddin Hazrulrizawati, Hamid Mohd Fadhlizil Fasihi, Mohd Aluwi |
| author_facet | Roney, Miah Wong, Kelvin Khai Voon Huq, A. K. M. Moyeenul Rullah, Kamal Saiful Nizam, Tajuddin Hazrulrizawati, Hamid Mohd Fadhlizil Fasihi, Mohd Aluwi |
| author_sort | Roney, Miah |
| collection | UMP |
| description | 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. |
| first_indexed | 2024-03-06T13:07:54Z |
| format | Article |
| id | UMPir38188 |
| institution | Universiti Malaysia Pahang |
| language | English |
| last_indexed | 2024-03-06T13:07:54Z |
| publishDate | 2023 |
| publisher | Marmara University |
| record_format | dspace |
| spelling | UMPir381882023-08-01T04:12:09Z http://umpir.ump.edu.my/id/eprint/38188/ Pharmacophore-based molecular docking of usnic acid derivatives to discover anti-viral drugs against influenza A virus Roney, Miah Wong, Kelvin Khai Voon Huq, A. K. M. Moyeenul Rullah, Kamal Saiful Nizam, Tajuddin Hazrulrizawati, Hamid Mohd Fadhlizil Fasihi, Mohd Aluwi Q Science (General) QD Chemistry RA Public aspects of medicine RM Therapeutics. Pharmacology 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. Marmara University 2023 Article PeerReviewed pdf en http://umpir.ump.edu.my/id/eprint/38188/1/Pharmacophore-based%20Molecular%20Docking%20of%20Usnic%20Acid.pdf 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) https://doi.org/10.29228/jrp.396 https://doi.org/10.29228/jrp.396 |
| spellingShingle | Q Science (General) QD Chemistry RA Public aspects of medicine RM Therapeutics. Pharmacology Roney, Miah Wong, Kelvin Khai Voon Huq, A. K. M. Moyeenul Rullah, Kamal Saiful Nizam, Tajuddin Hazrulrizawati, Hamid Mohd Fadhlizil Fasihi, Mohd Aluwi Pharmacophore-based molecular docking of usnic acid derivatives to discover anti-viral drugs against influenza A virus |
| title | Pharmacophore-based molecular docking of usnic acid derivatives to discover anti-viral drugs against influenza A virus |
| title_full | Pharmacophore-based molecular docking of usnic acid derivatives to discover anti-viral drugs against influenza A virus |
| title_fullStr | Pharmacophore-based molecular docking of usnic acid derivatives to discover anti-viral drugs against influenza A virus |
| title_full_unstemmed | Pharmacophore-based molecular docking of usnic acid derivatives to discover anti-viral drugs against influenza A virus |
| title_short | Pharmacophore-based molecular docking of usnic acid derivatives to discover anti-viral drugs against influenza A virus |
| title_sort | pharmacophore based molecular docking of usnic acid derivatives to discover anti viral drugs against influenza a virus |
| topic | Q Science (General) QD Chemistry RA Public aspects of medicine RM Therapeutics. Pharmacology |
| url | http://umpir.ump.edu.my/id/eprint/38188/1/Pharmacophore-based%20Molecular%20Docking%20of%20Usnic%20Acid.pdf |
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