Mahendran Radha, Vyshnavie Ratnasabapathysarma, Jeyabaskar Suganya
email@example.com , firstname.lastname@example.org
Mahendran Radha, Vyshnavie Ratnasabapathysarma, Jeyabaskar Suganya
Department of Bioinformatics, School of Life Sciences, Vels Institute of Science Technology and Advanced Studies (VISTAS), Chennai-600117, Tamil Nadu, India.
Volume - 13,
Issue - 8,
Year - 2020
TAT (Trans-activator-Transcription Protein), a viral protein is encoded by the TAT gene in HIV-1-which is a lethal subtype of HIV (Human immunodeficiency Virus). It is vital for the transcription of the viral genome. Previous studies show that in Human TAT is a toxin-producing protein allowing cell death in normal T-cells. Thereafter allows for progression towards AIDS (Acquired immunodeficiency syndrome). Traditionally herbal medicines have played a vital role in the treatment of many diseases and ailments. Although studies have been conducted to find anti-HIV activities against other HIV-1 proteins, there are no traces of studies against HIV Trans-activator-Transcription protein (PDB: 1JFW). The main objective of this study is to find an efficacious inhibitor against a synthetic HIV-TAT protein (PDB: IJFW). After a thorough literature survey, the molecular and biological activity random compounds of Moringa oleifera (drum-stick plant) have been recorded for molecular and biological activities to evaluate drug-likeness of the compounds. Thereafter which the highest binding affinity compound was identified by performing protein-ligand docking analysis. Finally, the compound with the highest binding affinity along with its measurement has been visualized and recorded using the Pymol software. This study can further be confirmed using molecular dynamics to identify the lead inhibitor against HIV-1 TAT protein
Cite this article:
Mahendran Radha, Vyshnavie Ratnasabapathysarma, Jeyabaskar Suganya. In Silico approach to inhibit Synthetic HIV-TAT activity using Phytoconstituents of Moringa oleifera leaves extract. Research J. Pharm. and Tech. 2020; 13(8):3610-3614. doi: 10.5958/0974-360X.2020.00638.1
Mahendran Radha, Vyshnavie Ratnasabapathysarma, Jeyabaskar Suganya. In Silico approach to inhibit Synthetic HIV-TAT activity using Phytoconstituents of Moringa oleifera leaves extract. Research J. Pharm. and Tech. 2020; 13(8):3610-3614. doi: 10.5958/0974-360X.2020.00638.1 Available on: https://rjptonline.org/AbstractView.aspx?PID=2020-13-8-11
1. CS Sharma; RK Nema; SN Meyyanathan. Academic J. Cancer Res., 2009, 2(1), 19-24.
2. Sharp PM, Hahn BH. Origins of HIV and the AIDS Pandemic. Cold Spring Harb Perspect Med 2011; 1: 1-22.
3. Bombaywala MA, Hajare RA, Bakde BV, et al. Int J Pharm Res and Dev. 2003,2(1), 1-4.
4. Kesarkar R, Sangar VC, Oza G, et al. Int. J. Pharm. Sci. Rev. Res. 2014,26(2),117-122.
5. Ryan R, Dayaram YK, Schaible D, Coate B, Anderson D. Current HIV Research,2013, 11,570-575.
6. Tan Q, Zhu Y, Li J, et al. Science,2013,341(6152),1387-1390
7. Genes, tat at the US National Library of Medicine Medical Subject Headings (MeSH)^ Jump up to: a b Debaisieux S, Rayne F, Yezid H, Beaumelle B (2012). "The ins and outs of HIV-1 Tat". Traffic. 13 (3): 355–63. doi:10.1111/j.1600-0854.2011.01286.x. PMID 21951552.
8. Péloponèse JM Jr1, Grégoire C, Opi S, Esquieu D, Sturgis J, Lebrun E, Meurs E, Collette Y, Olive D, Aubertin AM, Witvrow M, Pannecouque C, De Clercq E, Bailly C, Lebreton J, Loret EP. 1H-13C nuclear magnetic resonance assignment and structural characterization of HIV-1 Tat protein. C R Acad Sci III. 2000 Oct; 323(10):883-94.
9. Sangar V, Samant L, Pawar S, Vaidya S and Chowdhary A: In-silico approach to combat HIV using phytoconstituents of Moringa oleifera Lam. Journal of Chemical and Pharmaceutical Research 2015; 7(12): 997-1021.
10. Lipinski CA. Lead- and drug-like compounds: the rule-of-five revolution. 2004. Drug Discovery Today: Technologies. 1 (4): 337–341.
11. Zhao L, Li C, Zhang Y, Wen Q, and Ren D: Phytochemical and Biological Activities of an Anticancer Plant Medicine: Bruceajavanica. Anticancer Agents Med Chem. 2014; 14(3): 440-58.
12. Bingding Huang (2009), Meta pocket: a meta approach to improve protein-ligand binding site prediction, Omics, 13(4), 325-330
13. Zengming Zhang, Yu Li, Biaoyang Lin, Michael Schroeder and Bingding Huang (2011), Identification of cavities on protein surface using multiple computational approaches for drug binding site prediction. Bioinformatics, 27 (15): 2083-2088.
14. Alejandra Hernández-Santoyo, Aldo Yair Tenorio-Barajas, Victor Altuzar, Héctor Vivanco-Cid and Claudia Mendoza-Barrera (2013). Protein-Protein and Protein-Ligand Docking, Protein Engineering - Technology and Application, Dr. Tomohisa Ogawa (Ed.), InTech, DOI: 10.5772/56376.
15. Mahendran Radha and Naga Soundarya Rajedran and Jeyabaskar Suganya and Ratnasabapathy Sarma, Vyshnavie and Manoharan, Sharanya and Vasudevan, Poornima and Krishnan, Anbarasu. (2018). Molecular docking and molecular dynamics studies of quassinoids as HIV-1 TAT inhibitors. International Journal of Pharmaceutical Sciences and Research. 9. 5210-5215.
16. Tenorio, Yair and Hernandez-Santoyo, Alejandra and Altuzar, Victor and Vivanco-Cid, Hector and Mendoza-Barrera, Claudia. (2013). Protein-Protein and Protein-Ligand Docking. 10.5772/56376.
17. R. D. Taylor, P. J. Jewsbury, and J. W. Essex, “A review of protein-small molecule docking methods,” Journal of Computer-Aided Molecular Design, vol. 16, no. 3, pp. 151–166, 2002.
18. M. A. Thompson, “Molecular docking using ArgusLab, an efficient shape-based search algorithm and AScore scoring function,” in Proceedings of the ACS Meeting, Philadelphia, Pa, USA, March-April 2004, 172, CINF 42.
19. Jeyabasker Suganya, Viswanathan T, Mahendran Radha. Computational screening and analysis of novel inhibitors from Sterculia foetida for diabetic neuropathy and retinopathy. Jour of Adv. Research in Dynamical and Control Systems. 2018. 10(12): 8-19.
20. S. Joy, P. S. Nair, R. Hariharan, and M. R. Pillai. Detailed comparison of the protein-ligand docking efficiencies of GOLD, a commercial package and Argus lab, a licensable freeware. In Silico Biology. 2006. 6 (6), pp. 601–605.
21. Jeyabaskar Suganya, Mahendran Radha, Poornima V, Sharanya M, Sankareshwari. K. In silico molecular modeling and docking studies of AG85A protein with 3, 5-Dinitrobenzylsulfanyl 1,3,4-Oxidiazoles Compound. 2019. JETIR, 6(5): 95-100.
22. Yi Yang, Li-hui Zhang, Bing-xian Yang, Jin-kui Tian, Lin Zhang. Aurantiamide acetate suppresses the growth of malignant gliomas in vitro and in vivo by inhibiting autophagic flux. J. Cell. Mol. 2015. Med. 19 (5), 1055-1064.