Program

P.5 -- Poster, IWTCP-3

Date: Wednesday, 29 July 2015

Time: 08h30 - 10h00

Binding of F-19848 A and Natural Compounds to CD44: Implications to Breast Cancer

Trung Tin Nguyen (1), Phuoc Duy Tran (2), Pham Dinh Quoc Huy (1,3), Hoang Zung (4), Paolo Carloni (5), Phuc Van Pham (4), Chuong Nguyen (6,7) and Mai Suan Li (3)

(1) Institute for Computational Sciences and Technology, SBI building, Quang Trung Software City, Tan Chanh Hiep Ward, District 12, Ho Chi Minh City, Vietnam; (2) University of Technology - VNUHCM, Ho Chi Minh City, Vietnam; (3) Institute of Physics, Polish Academy of Sciences, Al. Lotnikow 32/46, 02-668 Warsaw, Poland; (4) University of Science - VNUHCM, Ho Chi Minh City, Vietnam; (5) Institute for Advanced Simulation IAS-5, Forschungszentrum Juelich, Juelich, Germany; (6) Department for Management of Science and Technology Development, Ton Duc Thang University, Ho Chi Minh City, Vietnam; (7) Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Vietnam.

CD44, a membrane protein, is a primary cell surface receptor for hyaluronan, which is one of the major components of the tumor extracellular matrix and strongly relates to the tumorgenesis of breast cancer. It has been shown experimentally that F-19848 A is a potential inhibitor for hyaluronan binding to receptor CD44. In the paper, we investigate the CD44 and F-19848 A interaction at molecular level using molecular dynamics simulation. It reveals that the van der Waals interaction contribute dominantly to the total binding energy of the complex and the extending part of F-19848 A is the most important to its binding. Screening natural products from TCM Database@Taiwan was also performed to find candidates as inhibitors for CD44 receptor by the docking and steered molecular dymanics simulation. We have found 10 compounds that are better inhibitors than F-19848 A.

Presenter: Nguyen Trung Tin