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

MIAH, Roney; VOON, Kelvin Wong Khai; HUQ, AKM Moyeenul; RULLAH, Kamal

doi:10.29228/jrp.396

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

Roney MIAH, (Universiti Malaysia Pahang, Faculty of Industrial Sciences and Technology, Lebuhraya Tun Razak, Gambang, Kuantan, Pahang Darul Makmur, Malaysia)

Kelvin Wong Khai VOON, (Universiti Malaysia Pahang, Faculty of Industrial Sciences and Technology, Lebuhraya Tun Razak, Gambang, Kuantan, Pahang Darul Makmur, Malaysia)

AKM Moyeenul HUQ, (Universiti Malaysia Pahang, Centre for Bio-aromatic Research, Lebuhraya Tun Razak, Gambang, Kuantan, Pahang Darul Makmur, Malaysia)

Kamal RULLAH (International Islamic University Malaysia (IIUM), Kulliyyah of Pharmacy, Jalan Sultan Ahmad Shah, Kuantan, Pahang, Malaysia)

Journal of research in pharmacy (online)

13 0

Yıl: 2023 Cilt: 27 Sayı: 3 Sayfa Aralığı: 1021 - 1038 Metin Dili: İngilizce DOI: 10.29228/jrp.396 İndeks Tarihi: 06-06-2023

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

Öz:

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.

Anahtar Kelime:

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık

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APA	MIAH R, VOON K, HUQ A, RULLAH K (2023). Pharmacophore-based Molecular Docking of Usnic Acid Derivatives to Discover Anti-viral drugs Against Influenza A Virus. , 1021 - 1038. 10.29228/jrp.396
Chicago	MIAH Roney,VOON Kelvin Wong Khai,HUQ AKM Moyeenul,RULLAH Kamal Pharmacophore-based Molecular Docking of Usnic Acid Derivatives to Discover Anti-viral drugs Against Influenza A Virus. (2023): 1021 - 1038. 10.29228/jrp.396
MLA	MIAH Roney,VOON Kelvin Wong Khai,HUQ AKM Moyeenul,RULLAH Kamal Pharmacophore-based Molecular Docking of Usnic Acid Derivatives to Discover Anti-viral drugs Against Influenza A Virus. , 2023, ss.1021 - 1038. 10.29228/jrp.396
AMA	MIAH R,VOON K,HUQ A,RULLAH K Pharmacophore-based Molecular Docking of Usnic Acid Derivatives to Discover Anti-viral drugs Against Influenza A Virus. . 2023; 1021 - 1038. 10.29228/jrp.396
Vancouver	MIAH R,VOON K,HUQ A,RULLAH K Pharmacophore-based Molecular Docking of Usnic Acid Derivatives to Discover Anti-viral drugs Against Influenza A Virus. . 2023; 1021 - 1038. 10.29228/jrp.396
IEEE	MIAH R,VOON K,HUQ A,RULLAH K "Pharmacophore-based Molecular Docking of Usnic Acid Derivatives to Discover Anti-viral drugs Against Influenza A Virus." , ss.1021 - 1038, 2023. 10.29228/jrp.396
ISNAD	MIAH, Roney vd. "Pharmacophore-based Molecular Docking of Usnic Acid Derivatives to Discover Anti-viral drugs Against Influenza A Virus". (2023), 1021-1038. https://doi.org/10.29228/jrp.396

APA	MIAH R, VOON K, HUQ A, RULLAH K (2023). Pharmacophore-based Molecular Docking of Usnic Acid Derivatives to Discover Anti-viral drugs Against Influenza A Virus. Journal of research in pharmacy (online), 27(3), 1021 - 1038. 10.29228/jrp.396
Chicago	MIAH Roney,VOON Kelvin Wong Khai,HUQ AKM Moyeenul,RULLAH Kamal Pharmacophore-based Molecular Docking of Usnic Acid Derivatives to Discover Anti-viral drugs Against Influenza A Virus. Journal of research in pharmacy (online) 27, no.3 (2023): 1021 - 1038. 10.29228/jrp.396
MLA	MIAH Roney,VOON Kelvin Wong Khai,HUQ AKM Moyeenul,RULLAH Kamal Pharmacophore-based Molecular Docking of Usnic Acid Derivatives to Discover Anti-viral drugs Against Influenza A Virus. Journal of research in pharmacy (online), vol.27, no.3, 2023, ss.1021 - 1038. 10.29228/jrp.396
AMA	MIAH R,VOON K,HUQ A,RULLAH K Pharmacophore-based Molecular Docking of Usnic Acid Derivatives to Discover Anti-viral drugs Against Influenza A Virus. Journal of research in pharmacy (online). 2023; 27(3): 1021 - 1038. 10.29228/jrp.396
Vancouver	MIAH R,VOON K,HUQ A,RULLAH K Pharmacophore-based Molecular Docking of Usnic Acid Derivatives to Discover Anti-viral drugs Against Influenza A Virus. Journal of research in pharmacy (online). 2023; 27(3): 1021 - 1038. 10.29228/jrp.396
IEEE	MIAH R,VOON K,HUQ A,RULLAH K "Pharmacophore-based Molecular Docking of Usnic Acid Derivatives to Discover Anti-viral drugs Against Influenza A Virus." Journal of research in pharmacy (online), 27, ss.1021 - 1038, 2023. 10.29228/jrp.396
ISNAD	MIAH, Roney vd. "Pharmacophore-based Molecular Docking of Usnic Acid Derivatives to Discover Anti-viral drugs Against Influenza A Virus". Journal of research in pharmacy (online) 27/3 (2023), 1021-1038. https://doi.org/10.29228/jrp.396