新穎酵素蛋白質抑制劑的開發與設計:以分子動態模擬與酵素實驗研究蛋白質-配體結合自由能與結合構形

In this research, we aimed to investigate enzyme dys-regulation related diseases and to identify small molecule inhibitors to tune enzyme activity. Hopefully, they can be developed as drugs in the future. Each of investigated enzyme and examined inhibitors were described separately below. Alpha-galactosidase A For this enzyme, we utilized docking computation to facilitate identification of effective inhibitors. 21 compounds were selected and their binding scores were calculated. The computed results should be helpful in future optimization of functional groups of potential compounds. Kinase inhibitors For this part, we aimed to use enzyme assay to investigate binding of the selected compounds with related kinase(s). We aimed to identify competitive inhibitors. The results of the progress are described in the present report.