In silico prediction and evaluation of interaction between protein arginine N-methyltransferase 5 cancer target and curcumin derivatives by molecular docking and simulation
by Madhulata Kumari; Subhash Chandra
International Journal of Computational Biology and Drug Design (IJCBDD), Vol. 10, No. 1, 2017

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.

Online publication date: Tue, 07-Mar-2017

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