Investigating the role of hypothetical protein (AAB33144.1) in HIV-1 virus pathogenicity: a comparative study with FDA-Approved inhibitor compounds through In silico analysis and molecular docking
Aim and objective: Due to the a lot of unexplored proteins in HIV-1, this research aimed to explore the functional roles of a hypothetical protein (AAB33144.1) that might play a key role in HIV-1 pathogenicity. Methods: The homologous protein was identified along with building and validating the 3D...
| Main Authors: | , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2024
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| Online Access: | http://psasir.upm.edu.my/id/eprint/105704/ http://psasir.upm.edu.my/id/eprint/105704/1/1-s2.0-S2405844023103914-main.pdf |
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| author | Hossain, Md. Imran Asha, Anika Tabassum Hossain, Md. Arju Mahmud, Shahin Chowdhury, Kamal Mohiuddin, Ramisa Binti Nahar, Nazneen Sarker, Saborni Napis, Suhaimi Hossain, Md Sanower Mohiuddin, A.K.M. |
| author_facet | Hossain, Md. Imran Asha, Anika Tabassum Hossain, Md. Arju Mahmud, Shahin Chowdhury, Kamal Mohiuddin, Ramisa Binti Nahar, Nazneen Sarker, Saborni Napis, Suhaimi Hossain, Md Sanower Mohiuddin, A.K.M. |
| author_sort | Hossain, Md. Imran |
| building | UPM Institutional Repository |
| collection | Online Access |
| description | Aim and objective: Due to the a lot of unexplored proteins in HIV-1, this research aimed to explore the functional roles of a hypothetical protein (AAB33144.1) that might play a key role in HIV-1 pathogenicity. Methods: The homologous protein was identified along with building and validating the 3D structure by searching several bioinformatics tools. Results: Retroviral aspartyl protease and retropepsin like functional domains and motifs, folding pattern (cupredoxins), and subcellular localization in cytoplasmic membrane were determined as biological activity. Besides, the functional annotation revealed that the chosen hypothetical protein possessed protease-like activity. To validate our generated protein 3D structure, molecular docking was performed with five compounds where nelfinavir showed (−8.2 kcal/mol) best binding affinity against HXB2 viral protease (PDB ID: 7SJX) and main protease (PDB ID: 4EYR) protein. Conclusions: This study suggests that the annotated hypothetical protein related to protease action, which may be useful in viral genetics and drug discovery. © 2023 |
| first_indexed | 2025-11-15T13:51:09Z |
| format | Article |
| id | upm-105704 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T13:51:09Z |
| publishDate | 2024 |
| publisher | Elsevier |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | upm-1057042024-07-10T09:41:42Z http://psasir.upm.edu.my/id/eprint/105704/ Investigating the role of hypothetical protein (AAB33144.1) in HIV-1 virus pathogenicity: a comparative study with FDA-Approved inhibitor compounds through In silico analysis and molecular docking Hossain, Md. Imran Asha, Anika Tabassum Hossain, Md. Arju Mahmud, Shahin Chowdhury, Kamal Mohiuddin, Ramisa Binti Nahar, Nazneen Sarker, Saborni Napis, Suhaimi Hossain, Md Sanower Mohiuddin, A.K.M. Aim and objective: Due to the a lot of unexplored proteins in HIV-1, this research aimed to explore the functional roles of a hypothetical protein (AAB33144.1) that might play a key role in HIV-1 pathogenicity. Methods: The homologous protein was identified along with building and validating the 3D structure by searching several bioinformatics tools. Results: Retroviral aspartyl protease and retropepsin like functional domains and motifs, folding pattern (cupredoxins), and subcellular localization in cytoplasmic membrane were determined as biological activity. Besides, the functional annotation revealed that the chosen hypothetical protein possessed protease-like activity. To validate our generated protein 3D structure, molecular docking was performed with five compounds where nelfinavir showed (−8.2 kcal/mol) best binding affinity against HXB2 viral protease (PDB ID: 7SJX) and main protease (PDB ID: 4EYR) protein. Conclusions: This study suggests that the annotated hypothetical protein related to protease action, which may be useful in viral genetics and drug discovery. © 2023 Elsevier 2024 Article PeerReviewed text en http://psasir.upm.edu.my/id/eprint/105704/1/1-s2.0-S2405844023103914-main.pdf Hossain, Md. Imran and Asha, Anika Tabassum and Hossain, Md. Arju and Mahmud, Shahin and Chowdhury, Kamal and Mohiuddin, Ramisa Binti and Nahar, Nazneen and Sarker, Saborni and Napis, Suhaimi and Hossain, Md Sanower and Mohiuddin, A.K.M. (2024) Investigating the role of hypothetical protein (AAB33144.1) in HIV-1 virus pathogenicity: a comparative study with FDA-Approved inhibitor compounds through In silico analysis and molecular docking. Heliyon, 10 (1). art. no. 23183. pp. 1-17. ISSN 2405-8440 https://www.sciencedirect.com/science/article/pii/S2405844023103914?via%3Dihub 10.1016/j.heliyon.2023.e23183 |
| spellingShingle | Hossain, Md. Imran Asha, Anika Tabassum Hossain, Md. Arju Mahmud, Shahin Chowdhury, Kamal Mohiuddin, Ramisa Binti Nahar, Nazneen Sarker, Saborni Napis, Suhaimi Hossain, Md Sanower Mohiuddin, A.K.M. Investigating the role of hypothetical protein (AAB33144.1) in HIV-1 virus pathogenicity: a comparative study with FDA-Approved inhibitor compounds through In silico analysis and molecular docking |
| title | Investigating the role of hypothetical protein (AAB33144.1) in HIV-1 virus pathogenicity: a comparative study with FDA-Approved inhibitor compounds through In silico analysis and molecular docking |
| title_full | Investigating the role of hypothetical protein (AAB33144.1) in HIV-1 virus pathogenicity: a comparative study with FDA-Approved inhibitor compounds through In silico analysis and molecular docking |
| title_fullStr | Investigating the role of hypothetical protein (AAB33144.1) in HIV-1 virus pathogenicity: a comparative study with FDA-Approved inhibitor compounds through In silico analysis and molecular docking |
| title_full_unstemmed | Investigating the role of hypothetical protein (AAB33144.1) in HIV-1 virus pathogenicity: a comparative study with FDA-Approved inhibitor compounds through In silico analysis and molecular docking |
| title_short | Investigating the role of hypothetical protein (AAB33144.1) in HIV-1 virus pathogenicity: a comparative study with FDA-Approved inhibitor compounds through In silico analysis and molecular docking |
| title_sort | investigating the role of hypothetical protein (aab33144.1) in hiv-1 virus pathogenicity: a comparative study with fda-approved inhibitor compounds through in silico analysis and molecular docking |
| url | http://psasir.upm.edu.my/id/eprint/105704/ http://psasir.upm.edu.my/id/eprint/105704/ http://psasir.upm.edu.my/id/eprint/105704/ http://psasir.upm.edu.my/id/eprint/105704/1/1-s2.0-S2405844023103914-main.pdf |