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 XANTHIN OXIDASE 

Summary

Xanthine oxidase is not only essential for normal purine metabolism, but it also plays an important role in many other diseases due to uric acid generation and oxidative reactions processes, increasing the production of superoxide and hydrogen superoxide that contribute to oxidative stress. Chalcone is a compound that belongs to the flavonoids group, which present in many plants in the world. Chalcone and its derivatives contribute to many therapeutic effects such as antioxidant, antiinflammatory, anti-cancer, cardiovascular, anti-viral… This study built a docking model to evaluate binding ability of chalcone derivatives compounds on the enzyme xanthine oxidase. After that, the stability and mobility of the binding complex would be evaluated through molecular dynamics simulation within 20 ns. As the results, most of the compounds were well bound and able to inhibit xanthine oxidase enzyme.

Keyword: Xanthine oxidase, chalcone, docking, molecular dynamics simulation.

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