NGHIÊN CỨU XÂY DỰNG MÔ HÌNH DOCKING VÀ MÔ PHỎNG ĐỘNG LỰC HỌC PHÂN TỬ CÁC DẪN CHẤT CHALCON CÓ TÁC DỤNG ỨC CHẾ ENZYM MONOAMIN OXIDASE B 

Summary

Monoamine oxidase B (MAO-B) catalyzes the decomposition of monoamines in food and is primarily responsible for neurotransmitter activities associated with Parkinson’s and Alzheimer’s diseases. In recent years, many selective inhibitors of MAO-B have been studied, especially chalcone derivatives, which are simple compounds belonging to the large structural group of flavonoids. This research aims to build docking models to predict the inhibitory ability of chalcone derivatives with monoamine oxidase B enzyme. Substances with good results from the docking model would be molecular dynamics simulated to investigate their ability to inhibit monoamine oxidase B enzyme. As the results, most of the compounds are well bound and able to inhibit monoamine oxidase B enzyme. Thereby, these results have confirmed the ability to inhibit monoamine oxidase B enzyme of most chalcone compounds.

Key word: Monoamine oxidase B, chalcone, docking, molecular dynamics simulation.

Đầu trang

Tải