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Research Article

Molecular modeling studies and comparative analysis on structurally similar HTLV and HIV protease using HIV-PR inhibitors

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Pages 361-371 | Received 09 Jan 2014, Accepted 24 Feb 2014, Published online: 02 Apr 2014

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Hamidreza Jahantigh, Nahid Ahmadi, Piero Lovreglio, Angela Stufano, Maryam Enayatkhani, Behzad Shahbazi & Khadijeh Ahmadi. (2023) Repurposing antiviral drugs against HTLV-1 protease by molecular docking and molecular dynamics simulation. Journal of Biomolecular Structure and Dynamics 41:11, pages 5057-5066.
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Chandrabose Selvaraj, Dhurvas Chandrasekaran Dinesh, Umesh Panwar, Rajaram Abhirami, Evzen Boura & Sanjeev Kumar Singh. (2021) Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 Guanine-N7 methyltransferase (nsp14) for identifying antiviral inhibitors against COVID-19. Journal of Biomolecular Structure and Dynamics 39:13, pages 4582-4593.
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Dakshinamurthy Sasikala, Jeyaraman Jeyakanthan & Pappu Srinivasan. (2016) Structural insights on identification of potential lead compounds targeting WbpP in Vibrio vulnificus through structure-based approaches. Journal of Receptors and Signal Transduction 36:5, pages 515-530.
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Articles from other publishers (10)

Milena Cristina Martins da Silva, Renan Stefferson Barradas Pereira, Antonia Cherlly Aparecida Araujo, Ednilson Gregorio da Silva Filho, Anderson de Lima Dias, Kassio Silva Cavalcante & Maísa Silva de Sousa. (2023) New Perspectives about Drug Candidates Targeting HTLV-1 and Related Diseases. Pharmaceuticals 16:11, pages 1546.
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Chandrabose Selvaraj, Dhurvas Chandrasekaran Dinesh, Emilia Maria Pedone, Abdulaziz S Alothaim, Rajendran Vijayakumar, Ondippili Rudhra & Sanjeev Kumar Singh. (2023) SARS-CoV-2 ORF8 dimerization and binding mode analysis with class I MHC: computational approaches to identify COVID-19 inhibitors. Briefings in Functional Genomics 22:2, pages 227-240.
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Sanaz Ahmadi Ghezeldasht, Mastoureh Momen Heravi, Narges Valizadeh, Houshang Rafatpanah, Seyed Aliakbar Shamsian, Arman Mosavat & Seyed Abdolrahim Rezaee. (2022) Development of a Novel HTLV-1 Protease: Human Fcγ1 Recombinant Fusion Molecule in the CHO Eukaryotic Expression System. Applied Biochemistry and Biotechnology 195:3, pages 1862-1876.
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Chandrabose Selvaraj, Dhurvas Chandrasekaran Dinesh, Umesh Panwar, Evzen Boura & Sanjeev Kumar Singh. (2021) High-Throughput Screening and Quantum Mechanics for Identifying Potent Inhibitors Against Mac1 Domain of SARS-CoV-2 Nsp3. IEEE/ACM Transactions on Computational Biology and Bioinformatics 18:4, pages 1262-1270.
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Chandrabose Selvaraj, Gurudeeban Selvaraj, Randa Mohamed Ismail, Rajendran Vijayakumar, Alaa Baazeem, Dong-Qing Wei & Sanjeev Kumar Singh. (2021) Interrogation of Bacillus anthracis SrtA active site loop forming open/close lid conformations through extensive MD simulations for understanding binding selectivity of SrtA inhibitors. Saudi Journal of Biological Sciences 28:7, pages 3650-3659.
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Norbert Kassay, János András Mótyán, Krisztina Matúz, Mária Golda & József Tőzsér. (2021) Biochemical Characterization, Specificity and Inhibition Studies of HTLV-1, HTLV-2, and HTLV-3 Proteases. Life 11:2, pages 127.
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Chandrabose Selvaraj, Gopinath Krishnasamy, Sujit Sadashiv Jagtap, Sanjay K.S. Patel, Saurabh Sudha Dhiman, Tae-Su Kim, Sanjeev Kumar Singh & Jung-Kul Lee. (2016) Structural insights into the binding mode of d-sorbitol with sorbitol dehydrogenase using QM-polarized ligand docking and molecular dynamics simulations. Biochemical Engineering Journal 114, pages 244-256.
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Chandrabose Selvaraj, Ankur OmerPoonam SinghSanjeev Kumar Singh. (2015) Molecular insights of protein contour recognition with ligand pharmacophoric sites through combinatorial library design and MD simulation in validating HTLV-1 PR inhibitors. Molecular BioSystems 11:1, pages 178-189.
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Ankur Omer, Venkatesan Suryanarayanan, Chandrabose Selvaraj, Sanjeev Kumar Singh & Poonam Singh. 2015. Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions. Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions 89 112 .
Chandrabose Selvaraj, Poonam Singh & Sanjeev Kumar Singh. (2014) Molecular insights on analogs of HIV PR inhibitors toward HTLV-1 PR through QM/MM interactions and molecular dynamics studies: comparative structure analysis of wild and mutant HTLV-1 PR. Journal of Molecular Recognition 27:12, pages 696-706.
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