Programme

P.22 -- Poster, VCTP-47

Date: Tuesday, 2 August 2022

Time: 08:30 - 10:00

Toward multi-target drug therapeutic of Chronic obstructive pulmonary disease: In silico study of Ergosterol using molecular docking, molecular dynamics simulation and binding free energy

Do Ngoc Tuan (1), Dang Thi Minh Nguyet (2), Duong Thi Hong Nhung (3), Pham Tuan Anh (3), Nguyen Quynh Chi (3)

(1) Faculty of Basic Science, Phenikaa University, Yen Nghia, Ha Dong, Hanoi, Vietnam; (2) IRD/UM UMR DIADE, 911 avenue Agropolis BP64501, 34394 Montpellier, France; (3) Hanoi University of Pharmacy, 13-15 Le Thanh Tong, Phan Chu Trinh, Hoan Kiem, Hanoi, Vietnam

It is doubtful that single-target drugs have limited efficacy against complex diseases in which the pathogenesis is dependent on a set of biochemical events and several receptors. Multi-target drugs offer the possibility to overcome the issues as they are defined as a compound or a group of compounds acting through multiple targets of a relevant disease, hence, providing bioactivity. Multi-targeting in herbal medicine is understood as the interplay of multiple components in plant extract and has become an excellent resource for multi-target drug discovery. In this research, we study the possibility of discovering multi-target drugs for chronic obstructive pulmonary disease (COPD) from natural products. The mechanisms of COPD are well studied, and their disease targets are systematically classified into groups such as bronchodilators, inflammatory modulators, proteases, antioxidants, kinase inhibitors, phosphodiesterase, and others. Ergosterol, a compound available in both Vietnamese and Chinese traditional herbal medicine, was used in COPD treatment and proved its efficacy. However, their mechanisms of action are still unclear. This research applied molecular docking, molecular dynamics, and binding free energy in understanding the interaction between ergosterol and COPD disease targets. Our simulation suggested that ergosterol had potential interactions with different target groups and is a promising candidate for further multi-target drug development.

Presenter: Do Tuan