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 Ltd
2023
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| Online Access: | http://umpir.ump.edu.my/id/eprint/39760/ http://umpir.ump.edu.my/id/eprint/39760/1/Investigating%20the%20role%20of%20hypothetical%20protein.pdf |
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| author | Hossain, Md. Imran Asha, Anika Tabassum Hossain, Md. Arju Mahmud, Shahin Chowdhury, Kamal Mohiuddin, Ramisa Nahar, Nazneen Sarker, Saborni Suhaimi, Napis Hossain, Md Sanower Mohiuddin, A. K. M. |
| author_facet | Hossain, Md. Imran Asha, Anika Tabassum Hossain, Md. Arju Mahmud, Shahin Chowdhury, Kamal Mohiuddin, Ramisa Nahar, Nazneen Sarker, Saborni Suhaimi, Napis Hossain, Md Sanower Mohiuddin, A. K. M. |
| author_sort | Hossain, Md. Imran |
| building | UMP 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. |
| first_indexed | 2025-11-15T03:35:37Z |
| format | Article |
| id | ump-39760 |
| institution | Universiti Malaysia Pahang |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T03:35:37Z |
| publishDate | 2023 |
| publisher | Elsevier Ltd |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | ump-397602024-01-25T03:20:01Z http://umpir.ump.edu.my/id/eprint/39760/ 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 Nahar, Nazneen Sarker, Saborni Suhaimi, Napis Hossain, Md Sanower Mohiuddin, A. K. M. Q Science (General) TP Chemical technology 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. Elsevier Ltd 2023-12 Article PeerReviewed pdf en cc_by_nc_nd_4 http://umpir.ump.edu.my/id/eprint/39760/1/Investigating%20the%20role%20of%20hypothetical%20protein.pdf Hossain, Md. Imran and Asha, Anika Tabassum and Hossain, Md. Arju and Mahmud, Shahin and Chowdhury, Kamal and Mohiuddin, Ramisa and Nahar, Nazneen and Sarker, Saborni and Suhaimi, Napis and Hossain, Md Sanower and Mohiuddin, A. K. M. (2023) 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). pp. 1-17. ISSN 2405-8440. (Published) https://doi.org/10.1016/j.heliyon.2023.e23183 https://doi.org/10.1016/j.heliyon.2023.e23183 |
| spellingShingle | Q Science (General) TP Chemical technology Hossain, Md. Imran Asha, Anika Tabassum Hossain, Md. Arju Mahmud, Shahin Chowdhury, Kamal Mohiuddin, Ramisa Nahar, Nazneen Sarker, Saborni Suhaimi, Napis 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 |
| topic | Q Science (General) TP Chemical technology |
| url | http://umpir.ump.edu.my/id/eprint/39760/ http://umpir.ump.edu.my/id/eprint/39760/ http://umpir.ump.edu.my/id/eprint/39760/ http://umpir.ump.edu.my/id/eprint/39760/1/Investigating%20the%20role%20of%20hypothetical%20protein.pdf |