Telatinib, as potential Drug in Structure of Plasmodium falciparum
Keywords:
Autodock Vina, TelatinibAbstract
Thioredoxin reductase (TrxR) is crucially involved in redox homeostasis and essential for Plasmodium falciparum. This communication, reported a first-time important Docking study by in Silico approach, using AutoDock Vina. After a selective analysis of over 300 drugs, processed with Pyrx (a Virtual Screening software into the active site of protein ( ID PDB 4J56 Thioredoxin reductase 2 Chain A), it investigated the excellent value of Binding Energy of Telatinib estimated by Pyrx software, ca. -12 kcal/mol. These results are comparable to the crystallized ligand FAD ( Flavin-Adenine-Dinucleotide), situated in the above-mentioned protein.
References
Fritz-Wolf, K., Jortzik, E., Stumpf, M., Preuss, J., Iozef, R., Rahlfs, S., and Becker, K.” Crystal structure of the Plasmodium falciparum Thioredoxin reductase–Thioredoxin complex”, Journal of molecular biology, Vol.425, Issue.18, pp.3446-3460, 2013.
Antinori, S., Galimberti, L., Milazzo, L., and Corbellino, M. “Biology of human malaria plasmodia including Plasmodium knowlesi”,Mediterranean journal of hematology and infectious diseases, Vol.4, Issue. 1, pp. e2012013, 2012.
Jortzik, E., and Becker, K. “ Thioredoxin and glutathione systems in Plasmodium falciparum”, International Journal of Medical Microbiology, Vol. 302, Issue. 4-5, pp.187-194, 2012.
Trott, Oleg, and Arthur J. Olson. "AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading." Journal of computational chemistry, Vol. 31, Isuue. 2 , pp. 455-461, 2010.
Fritz-Wolf, K., Jortzik, E., Stumpf, M., Preuss, J., Iozef, R., Rahlfs, S., and Becker, K.”Crystal structure of the Plasmodium falciparum Thioredoxin reductase–Thioredoxin complex.”.Journal of molecular biology, Vol. 425, Issue. 8,pp. 3446-3460, 2013.
Morris, G. M., Huey, R., Lindstrom, W., Sanner, M. F., Belew, R. K., Goodsell, D. S. and Olson, A. J. “ Autodock4 and AutoDockTools4: automated docking with selective receptor flexiblity”, J. Computational Chemistry Vol. 30, Issue. 16, pp. 2785-91, 2009.
Pettersen, E. F., Goddard, T. D., Huang, C. C., Couch, G. S., Greenblatt, D. M., Meng, E. C., and Ferrin, T. E. “UCSF Chimera—a visualization system for exploratory research and analysis”, Journal of computational chemistry, Vol. 25, Issue.13, pp.1605-1612, 2004.
Guex, Nicolas, and Manuel C. Peitsch. "SWISS?MODEL and the Swiss?Pdb Viewer: an environment for comparative protein modeling." Electrophoresis, Vol. 18, Issue.15 , pp. 2714-2723, 1997.
Dallakyan, S., and Olson, A. J. “Small-molecule library screening by docking with PyRx”, In Chemical biology pp. 243-250, Humana Press, New York, NY, 2015.
Jász, Á.; Rák, Á.; Ladjánszki, I.; Tornai, G. J.; Cserey, G. “Towards Chemically Accurate QM/MM Simulations on GPUs”, Journal of Molecular Graphics and Modelling Vol., 96, pp.107536, 2020.
Steeghs, N., Gelderblom, H., Op`t Roodt, J., Christensen, O., Rajagopalan, P., Hovens, M., .and de Koning, E. “ Hypertension and rarefaction during treatment with telatinib, a small molecule angiogenesis inhibitor”, Clinical Cancer Research, Vol.14, Issue.11, pp.3470-3476, 2008.
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