COMPUTATIONAL STUDIES OF PURINE DERIVATIVE USING MULTIFORMS OF HUMAN POLYPEPTIDES 1 AS TARGET ENZYME FOR ANTICANCER AGENTS

Marina Juliet A; Hemalatha Cn; Vijey Aanandhi M

doi:10.22159/ajpcr.2017.v10i9.19340

Authors

Marina Juliet A Professor and Head Department of Pharmaceutical Chemistry School of Pharmaceutical sciences Vels University Chennai 600 117
Hemalatha Cn
Vijey Aanandhi M

DOI:

https://doi.org/10.22159/ajpcr.2017.v10i9.19340

Keywords:

Anticancer, Purine derivative, Multiforms of human polypeptides 1, NUDT 1, Nil

Abstract

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Â Objective: This research was conducted to prove and estimate the activity of the newly designed compound by applying quantitative structureâ€“activity relationship (QSAR) study using Vlife molecular design suite (MDS) 2 software on various purine derivatives. These novels scaffolds/candidates, which could have the potential to inhibit 5FSO would represent promising starting points as lead compounds and certainly aid the experimental designing of anticancer drugs.

Materials and Methods: Purine derivatives are studied and based on the QSAR study new structures are drawn and predicted the biological activity using the Vlife MDS Software-Module Name: QSAR Plus. Auto dock 1.2.6 software is a suite of automated docking tools. It is designed to predict how small molecules, such a substrate or drug candidates, bind to receptors of the known 3D structure. 5FSO protein preparation and optimization, ligand preparation and optimization, and docking simulations were carried out by using biological databases such as PubChem, Drug Bank, Protein Data Bank.

Results: To estimate the activity, computational studies had been applied. In addition, the newly designed compound can be used as a scaffold to design more purine compounds which may be a potent inhibitor of 5FSO protein.

Conclusion: The results depict as the newly designed molecules has better binding energy than standard drug and these compounds may possess better anticancer activity.

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Author Biography

Marina Juliet A, Professor and Head Department of Pharmaceutical Chemistry School of Pharmaceutical sciences Vels University Chennai 600 117

Professor
Department of Pharmaceutical Chemistry

References

Rosemeyer H. The chemodiversity of purine as a constituent of natural products. Chem Biodivers 2004;1(3):361-401.

Dinesh S, Shikha G, Bhavana G, Nidhi S, Dileep S. Biological activities of purine analogs. J Pharm Sci Innov 2012;1(2):29-34.

Nissink JW, Bista M, Breed J, Carter N, Embrey K, Read J, et al. MTH1 Substrate Recognition â€“ An Example of Specific Promiscuity. PLoS One 2016;11(3):e0151154.

Dutta S, Ray S, Nagarajan K. Docking study of some glutamic acid derivatives as potent antineoplastic agents. Int J Pharm Pharm Sci 2014;6(4):419-22.

Lapins M, Prusis P, Staffan UN, Jarl ES. Improved Approach for Proteochemometrics Modeling: Application to Organic Compound - Amine G Protein-Coupled Receptor Interactions. Wikberg Department of Pharmaceutical Biosciences, Uppsala University, Box No. 591 BMC, SE-751 24, Uppsala, Sweden. Available from: http://wdiva2:169106/FULLTEXT01.pdfww.diva-portal.se/smash/get/. [Last revised on 2005 Sep 20; Last accepted on 2005 Oct 03; Last received on 2005 Jun 23].

Dror RO, Jensen MÃ˜, Borhani DW, Shaw DE. Exploring atomic resolution physiology on a femtosecond to millisecond timescale using molecular dynamics simulations. J Gen Physiol 2010;135(6):555-62.

Sever M, Podnar T, Runovc F, Kordas M. Analog simulation of two clinical conditions: (1) acute left ventricle failure; (2) exercise in patient with aortic stenosis. Comput Biol Med 2007;37(8):1051-62.

Silva JR, Rudy Y. Multi-scale electrophysiology modeling: from atom to organ. J Gen Physiol 2010;135(6):575-81.

Dror RO, Mildorf TJ, Hilger D, Manglik A, Borhani DW, Arlow DH, et al. Signal transduction. Structural basis for nucleotide exchange in heterotrimeric G proteins. Science 2015;348(6241):1361-5.

Sanner MF. Python: A programming language for software integration and development. J Mol Graph Model 1999;17(1):57-61.

Sanner MF, Olson AJ, Spehner JC. Reduced surface: An efficient way to compute molecular surfaces. Biopolymers 1996;38(3):305-20.

Sanner MF. Python: A programming language for software integration and development. J Mol Graph Model 1999;17(1):57-61.

Bajaj C, Pascucci V, Schikore D. Fast IsoContouring for Improved Interactivity, Proceedings of ACM Siggraph/IEEE Symposium on Volume Visualization. San Francisco, CA: ACM Press; 1996. p. 39-46.

Adhikari A, Andkamalesh AS. DNA targeted anthraquinone derivatives: An important anticancer agents. Int J Pharm Pharm Sci 2016;8(6):17-25.