Program

P.22 -- Poster, IWTCP-3

Date: Wednesday, 29 July 2015

Time: 08h30 - 10h00

Prediction of inhibitors of LSD1 protein using molecular modeling and simulation methods

Quy-Truong Nguyen (1), Mai Suan Li (2), Chuong Nguyen (3,4)

(1) Faculty of Physics and Engineering Physics, University of Science, Vietnam National University, Ho Chi Minh City, Vietnam. (2) Institute of Physics, Polish Academy of Science, Al. Lotnikow 32/46, Warsaw, Poland. (3) Theoretical Physics Research group, Department for Management of Science and Technology Development, Ton Duc Thang University, Ho Chi Minh City, Vietnam (4) Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Vietnam.

LSD1 is a protein found in cell nuclear in 2004. Its main function is demethylation that removes the methyl group of Lysine from Histone protein or p53 protein. LSD1 is also found with high expression in cancer cells such as neuroblastoma, retinoblastoma, breast, lung, and bladder cancer. Thus, blocking LSD1 activity is of great interest as a potential therapy for cancers. In this work, we aim to screen out anticancer drug candidates among natural substances as LSD1 inhibitors using Lipinski’s rule and molecular docking approaches. Because the docking method is not accurate enough the results are then refined by steered molecular dynamics simulations to obtain the best candidates ranked by the rupture force. We predict a number small molecules from natural product database TCM which have strong binding affinity to LSD1 protein. They are recommended for further in vitro study as the next step to develop drugs against cancer disease.

Presenter: Nguyen Quy Truong