In silico toxicity as a tool for harm reduction: A study of new psychoactive amphetamines and cathinones in the context of criminal science.

The molecular topological research on acute toxicities of substituted arenes to aquatic organisms

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 cv 2 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 cv 2, 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.

http://iopscience.iop.org/article/10.1088/1755-1315/100/1/012038/pdf

Wei Yue

Papers

The molecular topological research on acute toxicities of substituted arenes to aquatic organisms

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