Pharmacophore-based molecular docking and in-silico study of novel usnic acid derivatives as avian influenza A (H7N9) inhibitor
The Avian Influenza virus is not only dangerous to birds, but it is also dangerous to people and other animals. It is a serious danger to poultry worldwide with the capacity to spread to other species, including people; consequently, more efficient medicines are required to treat this virus. This st...
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
The Official Publication of The Malaysian Society for Biochemistry & Molecular Biology (MSBMB)
2022
|
| Subjects: | |
| Online Access: | http://umpir.ump.edu.my/id/eprint/38181/ http://umpir.ump.edu.my/id/eprint/38181/1/Pharmacophore-based%20molecular%20docking%20and%20in-silico%20study.pdf |
| _version_ | 1848825442116567040 |
|---|---|
| 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 |
| building | UMP Institutional Repository |
| collection | Online Access |
| description | The Avian Influenza virus is not only dangerous to birds, but it is also dangerous to people and other animals. It is a serious danger to poultry worldwide with the capacity to spread to other species, including people; consequently, more efficient medicines are required to treat this virus. This study examined the binding effectiveness of twentyone (21) Usnic acid derivatives out of 340 generated via pharmacophore filtering with AIV A (H7N9) utilising an in-silico technique. The docking simulation to AIV A obtained five compounds with a high affinity to the target protein. The ADMET and druggability prediction produced two lead molecules that were then submitted to Cytochrome (CYP) P450 enzyme screening to generate the best molecule, labelled as compound 5. According to the findings, compound 5 might be employed as a lead inhibitor in developing an anti-AIV medication |
| first_indexed | 2025-11-15T03:28:59Z |
| format | Article |
| id | ump-38181 |
| institution | Universiti Malaysia Pahang |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T03:28:59Z |
| publishDate | 2022 |
| publisher | The Official Publication of The Malaysian Society for Biochemistry & Molecular Biology (MSBMB) |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | ump-381812023-08-01T03:24:55Z http://umpir.ump.edu.my/id/eprint/38181/ Pharmacophore-based molecular docking and in-silico study of novel usnic acid derivatives as avian influenza A (H7N9) inhibitor 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) RA Public aspects of medicine RM Therapeutics. Pharmacology The Avian Influenza virus is not only dangerous to birds, but it is also dangerous to people and other animals. It is a serious danger to poultry worldwide with the capacity to spread to other species, including people; consequently, more efficient medicines are required to treat this virus. This study examined the binding effectiveness of twentyone (21) Usnic acid derivatives out of 340 generated via pharmacophore filtering with AIV A (H7N9) utilising an in-silico technique. The docking simulation to AIV A obtained five compounds with a high affinity to the target protein. The ADMET and druggability prediction produced two lead molecules that were then submitted to Cytochrome (CYP) P450 enzyme screening to generate the best molecule, labelled as compound 5. According to the findings, compound 5 might be employed as a lead inhibitor in developing an anti-AIV medication The Official Publication of The Malaysian Society for Biochemistry & Molecular Biology (MSBMB) 2022 Article PeerReviewed pdf en http://umpir.ump.edu.my/id/eprint/38181/1/Pharmacophore-based%20molecular%20docking%20and%20in-silico%20study.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 (2022) Pharmacophore-based molecular docking and in-silico study of novel usnic acid derivatives as avian influenza A (H7N9) inhibitor. Malaysian Journal Of Biochemistry & Molecular Biology, SI 2022 (1). pp. 37-46. ISSN 2600-9005. (Published) https://msbmb2010.wixsite.com/mjbmb/iciabc-2021 |
| spellingShingle | Q Science (General) 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 and in-silico study of novel usnic acid derivatives as avian influenza A (H7N9) inhibitor |
| title | Pharmacophore-based molecular docking and in-silico study of novel usnic acid derivatives as avian influenza A (H7N9) inhibitor |
| title_full | Pharmacophore-based molecular docking and in-silico study of novel usnic acid derivatives as avian influenza A (H7N9) inhibitor |
| title_fullStr | Pharmacophore-based molecular docking and in-silico study of novel usnic acid derivatives as avian influenza A (H7N9) inhibitor |
| title_full_unstemmed | Pharmacophore-based molecular docking and in-silico study of novel usnic acid derivatives as avian influenza A (H7N9) inhibitor |
| title_short | Pharmacophore-based molecular docking and in-silico study of novel usnic acid derivatives as avian influenza A (H7N9) inhibitor |
| title_sort | pharmacophore-based molecular docking and in-silico study of novel usnic acid derivatives as avian influenza a (h7n9) inhibitor |
| topic | Q Science (General) RA Public aspects of medicine RM Therapeutics. Pharmacology |
| url | http://umpir.ump.edu.my/id/eprint/38181/ http://umpir.ump.edu.my/id/eprint/38181/ http://umpir.ump.edu.my/id/eprint/38181/1/Pharmacophore-based%20molecular%20docking%20and%20in-silico%20study.pdf |