SÀNG LỌC ẢO CÁC HỢP CHẤT ỨC CHẾ ENZYME KINESIN EG5 Ở NGƯỜI DỰA TRÊN MÔ HÌNH 2D-QSAR

Tóm tắt

Human mitotic kinesin Eg5 which function is helping the formation of bipolar mitotic spindle, and has
been indetified as a potential target for new drug development in cancer chemtherapy. In this study, the
2D-QSAR model was built to find the correlation between Eg5 and its inhibitor, which was performed
using previously reported Eg5 inhibitors such as dihydropyrazol, dihydropyrrol, 4-
phenyltetrahydroisoquinolin, and thiophen derivatives. 2D-QSAR model based on 5 descriptors of 92
compounds was built with R
௠ݎ ;0,47 = RMSE 0,86, = 2
௠ݎ∆ ;0.81 = തതଶത
ଶ = 0.09. Applying the model to the
screening process, 296 drugs were obtained from the DrugBank library, and 2464 substances from the
ChemDiv library. These compounds are potential candidates for potent inhibition of the Eg5 enzyme. The
analyses may be used to design more potent Eg5 inhibitors and predict their activities prior to synthesis.