QSAR Study on the anti-tumor activity of levofloxacin-thiadiazole HDACi conjugates

1st International Global on Renewable Energy and Development

Tang, Ziqiang^1,2 ; Feng, Hui^1 ; Chen, Yan^1 ; Yue, Wei^1 ; Feng, Changjun^1

School of Chemistry and Chemical Engineering, Xuzhou University of Technology, Xuzhou

221111, China^1

Xuzhou Technical Institute, Xuzhou, 221151, China^2

关键词: Anti-tumor activities;    Correlation coefficient;    HDAC inhibitors;    Leave-one-out cross validations;    Molecular electronegativity distance vector;    Molecular structural;    Prediction capability;    Quantitative structure activity relationships (QSAR);   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/100/1/012038/pdf
DOI  :  10.1088/1755-1315/100/1/012038

来源: IOP

【 摘 要 】

A molecular electronegativity distance vector(Mt) 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 (MFand PC) 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 (MFand PC) of 19 above compounds to MCF-7and PC-3 along with the Mt. The correlation coefficients (R2) and the leave-one-out (LOO) cross validation Rcv2for the MFand PCmodels 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 R2, F, Rcv2, AICFITVIFtests. 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 MFand PC bioactivities of these compounds directly.