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Title: In silico prediction and evaluation of interaction between protein arginine N-methyltransferase 5 cancer target and curcumin derivatives by molecular docking and simulation

Authors: Madhulata Kumari; Subhash Chandra

Addresses: Department of Information Technology, Kumaun University, SSJ Campus, Almora, Uttarakhand 263601, India ' Department of Botany, Kumaun University, SSJ Campus, Almora, Uttarakhand 263601, India

Abstract: Curcumin has anticancer properties but the mechanism of anticancer action is not well understood. By molecular docking simulation, we show that curcumin could interact specifically with protein arginine N-methyltransferase 5 (PRMT5) at cofactor binding site which may be responsible the inhibition of PRMT5 activity thus leading death of cancer cells. Our results reveal that curcumin could bind with Pro314, Leu315, Leu319, Tyr324, Phe327, Glu328, Lys333, Tyr334, Leu364, Gly365, Ala366, Gly367, Arg368, Pro370, Leu371, Val391, Glu392, Lys393, Asn394, Ser418, Asp419, Met420, Arg421, Glu435, Leu436, Glu444 and Cys449. These residues represent same 3-dimensional cavities where S-adenosylmethionine binds as a cofactor. The binding energy comparison indicated that curcumin has higher affinity than cofactor with PRMT5. Therefore, the strong interaction of curcumin with PRMT5 may lead inhibitory effect on a functional network of PRMT5 that could overall arrest the progression of cancer cells and cause the death of cancer cells.

Keywords: anticancer drug targets; molecular docking; simulation; protein arginine N-methyltransferase 5; autodock vina; cancer cells; curcumin derivatives; cofactor binding sites; inhibitors; binding energy; cancer drugs.

DOI: 10.1504/IJCBDD.2017.082818

International Journal of Computational Biology and Drug Design, 2017 Vol.10 No.1, pp.79 - 86

Available online: 07 Mar 2017 *

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