氟喹诺酮三唑酮衍生物抗增殖活性的CoMFA模型

应用比较分子力场分析法(CoMFA)研究了18种氟喹诺酮三唑啉酮衍生物对人白血病HL60细胞的体外抗增殖活性(pH).建立的模型在高相关系数值(R2=0.969)和交叉验证系数值(R2ev=0.473)方面显示出良好的相关和预测能力.空间场和静电场对pH的贡献分别为58.5％和41.5％.基于CoMFA等高线图,揭示了...

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

The comparative molecular force field analysisCoMFA) method was applied to systematically study the in votro 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 (Rcv2 = 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 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.