Citation: Hui Feng, Hongfeng Yu, Changjun Feng. CoMFA Model of Anti-proliferative Activities of Fluoroquinolone Triazolone Derivatives Against Human Leukemia HL60 Cells[J]. Chemistry, ;2021, 84(3): 284-287, 260. shu

CoMFA Model of Anti-proliferative Activities of Fluoroquinolone Triazolone Derivatives Against Human Leukemia HL60 Cells

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School of Material and Chemical Engineering, Xuzhou University of Technology, Xuzhou, 221018
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Jiangsu Nhwa Pharmaceutical Co. Ltd., Xuzhou, 221009

Corresponding author: Changjun Feng, fengcj@xzit.edu.cn
Received Date: 24 July 2020
Accepted Date: 7 November 2020

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The comparative molecular force field analysis (CoMFA) method was applied to systematically study the in vitro anti-proliferative activities(pH) of 18 fluoroquinolone triazolone derivatives against human leukemia HL60 cells. The established CoMFA model showed good correlative and predictive ability in terms of high correlation coefficient value (R²=0.969) and cross-validation coefficient value (R_cv²=0.473). The contributions of steric and electrostatic fields was 58.5% and 41.5%, respectively. Based on the CoMFA contour maps, some key structural factors (such as hydrophobic factor, steric fit, Coulomb force and hydrogen bonds etc.) responsible for the anti-proliferative activity of the series of compounds were revealed. The results provide some useful theoretical references for understanding the mechanism of action, designing new fluoroquinolone triazolone compounds with high anti-proliferative activity, and predicting their activities.
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沈阳化工大学材料科学与工程学院沈阳 110142