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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...

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Main Authors: Roney, Miah, Khai Voon, Kelvin Wong, Huq, AKM Moyeenul, Rullah, Kamal, Tajuddin, Saiful Nizam, Abd Hamid, Hazrulrizawati, Mohd Aluwi, Mohd Fadhlizil Fasihi
Format: Article
Language:English
English
Published: Marmara University 2023
Subjects:
RS403 Materia Medica-Pharmaceutical Chemistry
Online Access:http://irep.iium.edu.my/108763/13/108763_Pharmacophore-based%20molecular%20docking%20of%20usnic%20acid.pdf
http://irep.iium.edu.my/108763/14/108763_Pharmacophore-based%20molecular%20docking%20of%20usnic%20acid_Scopus.pdf
http://irep.iium.edu.my/108763/
https://jrespharm.com/abstract.php?lang=en&id=1274
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spelling my.iium.irep.1087632024-03-11T00:13:57Z http://irep.iium.edu.my/108763/ Pharmacophore-based molecular docking of usnic acid derivatives to discover anti-viral drugs against influenza A virus Roney, Miah Khai Voon, Kelvin Wong Huq, AKM Moyeenul Rullah, Kamal Tajuddin, Saiful Nizam Abd Hamid, Hazrulrizawati Mohd Aluwi, Mohd Fadhlizil Fasihi RS403 Materia Medica-Pharmaceutical Chemistry 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 application/pdf en http://irep.iium.edu.my/108763/13/108763_Pharmacophore-based%20molecular%20docking%20of%20usnic%20acid.pdf application/pdf en http://irep.iium.edu.my/108763/14/108763_Pharmacophore-based%20molecular%20docking%20of%20usnic%20acid_Scopus.pdf 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 https://jrespharm.com/abstract.php?lang=en&id=1274 10.29228/jrp.396
institution Universiti Islam Antarabangsa Malaysia
building IIUM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider International Islamic University Malaysia
content_source IIUM Repository (IREP)
url_provider http://irep.iium.edu.my/
language English
English
topic RS403 Materia Medica-Pharmaceutical Chemistry
spellingShingle RS403 Materia Medica-Pharmaceutical Chemistry
Roney, Miah
Khai Voon, Kelvin Wong
Huq, AKM Moyeenul
Rullah, Kamal
Tajuddin, Saiful Nizam
Abd Hamid, Hazrulrizawati
Mohd Aluwi, Mohd Fadhlizil Fasihi
Pharmacophore-based molecular docking of usnic acid derivatives to discover anti-viral drugs against influenza A virus
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.
format Article
author Roney, Miah
Khai Voon, Kelvin Wong
Huq, AKM Moyeenul
Rullah, Kamal
Tajuddin, Saiful Nizam
Abd Hamid, Hazrulrizawati
Mohd Aluwi, Mohd Fadhlizil Fasihi
author_facet Roney, Miah
Khai Voon, Kelvin Wong
Huq, AKM Moyeenul
Rullah, Kamal
Tajuddin, Saiful Nizam
Abd Hamid, Hazrulrizawati
Mohd Aluwi, Mohd Fadhlizil Fasihi
author_sort Roney, Miah
title 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_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_sort pharmacophore-based molecular docking of usnic acid derivatives to discover anti-viral drugs against influenza a virus
publisher Marmara University
publishDate 2023
url http://irep.iium.edu.my/108763/13/108763_Pharmacophore-based%20molecular%20docking%20of%20usnic%20acid.pdf
http://irep.iium.edu.my/108763/14/108763_Pharmacophore-based%20molecular%20docking%20of%20usnic%20acid_Scopus.pdf
http://irep.iium.edu.my/108763/
https://jrespharm.com/abstract.php?lang=en&id=1274
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score 13.211869

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