QSAR Study on the anti-Tumor activity of levofloxacin-Thiadiazole HDACi conjugates

Abstract

A molecular electronegativity distance vector(M t) based on 13atomic types is used to describe the structures of 19 conjugates(LHCc) of levofloxacin-Thiadiazole HDAC inhibitor(HDACi) and related to the anti-Tumor activity (M F and P C) of LHCc against MCF-7 and PC-3. The quantitative structure-Activity relationships (QSAR) was established by using leaps-And-bounds regression analysis for the anti-Tumor activities (M F and P C) of 19 above compounds to MCF-7and PC-3 along with the M t. The correlation coefficients (R 2) and the leave-one-out (LOO) cross validation R cv2 for the M F and P C models were 0.792 and 0.679; 0.773 and 0.565, respectively. The QSAR models have favorable correlation, as well as robustness and good prediction capability by R 2, F, R cv2, A IC F IT V IF tests. The results indicate that the molecular structural units: CHg(g=1, 2), NH2, NH,OH, O=, O, S and X are main factors which can affect the anti-Tumor activity M F and PC bioactivities of these compounds directly.