XÂY DỰNG MÔ HÌNH DOCKING VÀ MÔ PHỎNG ĐỘNG LỰC HỌC PHÂN TỬ CÁC DẪN CHẤT CHALCON CÓ TIỀM NĂNG ỨC CHẾ ENZYM GLYCOLAT OXIDASE 

Summary

Glycolate oxidase of oxydoreductase enzyme family is a free radical involved in oxidized yields oxalate. High oxalate levels lead to insoluble calcium oxalate stone formation, which causes primary hyperoxaluria, renal parenchyma damage, progressive deterioration of renal function. Chalcone is a simple compound of a large group of flavonoids, which has been reported to have many therapeutic effects in free radical-related diseases. This study built a docking model to evaluate binding ability of chalcone compounds on enzyme glycolate oxidase. The potential chalcones after docking process would be selected to perform molecular dynamics simulation within 20 ns to evaluate the stability of the complex over time. The result showed that most of the compounds were well bound and able to inhibit enzyme glycolate oxidase. This model could be applied to predict the antioxidant activity of other similar derivatives.

Keywords: Glycolate oxidase, chalcone, docking, molecular dynamics simulation.

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