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

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Tác giả

Nguyễn Ngọc Lê, Hứa Hữu Bằng, Lê Đăng Quang⁽¹⁾, Nguyễn Cường Quốc, Nguyễn Trọng Tuân, Bùi Thị Bửu Huê, Trần Thanh Mến⁽³⁾, Trần Quang Đệ⁽²⁾

Nhan đề

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

Nhan đề tiếng anh

2D-QSAR MODEL BASED VIRTUAL SCREENING FOR KINESIN EG5 INHIBITORS IN HUMANS

Nguồn trích

Tạp chí Phân tích Hóa, Lý và Sinh học

Năm xuất bản

2023

Số

1

Trang

193

ISSN

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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 = തതଶതଶ = 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.

Tóm tắt tiếng anh

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 = തതଶതଶ = 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.

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