氟喹诺酮均三唑衍生物抗肿瘤活性的CoFMA研究

CoMFA study on anti-tumor activity of fluoroquinolone-3-yl s-triazole derivatives

通过比较分子力场分析方法(CoMFA)研究氟喹诺酮均三唑衍生物对人肝癌细胞(SMMC-7721)、鼠白血病细胞(L1210)和人白血病细胞(HL60)的体外增值抑制活性的三维定量结构-活性相关(3D-QSAR).根据CoMFA模型的立体场和静电场三维等势线图可知,外部苯环的4-位引入的近正远负大体积基团,有利于提高氟喹诺酮均三唑衍生物的抗肿瘤活性.

The in vitro anti-proliferative activity of fluoroquinolone-3-yl s-triazole derivatives against SMMC-7721, L1210 and HL60 cells was applied to 3 D-QSAR analyses by using the comparative molecular field analysis(CoMFA) method.The steric and electronic contour maps show that bulky groups of electropositive(nearby) and electronegative(far away) linked to 4-position of external phenyl ring, may increase the anti-proliferative activity A_i.