Three-dimensional quantitative structure activity relationship (3D-QSAR) analysis for in vitro toxicity of chlorophenols to HepG2 cells.
In the present paper, comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were applied to investigate two 3D-QSAR models for the cytotoxicity of chlorophenols. These models have evaluated the intensity of chlorophenols' toxicity on HepG2 cells in vitro. The CoMFA model has both high consistency and predictability. The contribution of the electrostatic field to biological activity is greater than that of the steric field. The CoMSIA model used in this study includes two fields, one is hydrophobic field, and the other is electrostatic field. The relative contribution of them is 0.789:0.211. Consisted with the CoMFA model, the CoMSIA electrostatic filed also plays a dominant role. The CoMFA and CoMSIA contour maps significantly elucidated that the electrostatic field is more important than the other fields and might be one of the reasons resulting in potential reactive mechanism involved in cell proliferation inhibition.
Liu
Y
Y
The State Key Laboratory of Pollution Control and Resources Reuse, School of the Environment, Nanjing University, Nanjing 210093, China.
Chen
J N
JN
Zhao
J S
JS
Yu
H X
HX
Wang
X D
XD
Jiang
J
J
Jin
H J
HJ
Zhang
J F
JF
Wang
L S
LS
D045744:Cell Line, Tumor; D049109:Cell Proliferation / Q000187:drug effects*; D002733:Chlorophenols / Q000633:toxicity*; D006801:Humans; D057927:Hydrophobic and Hydrophilic Interactions; D007928:Lethal Dose 50; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D055672:Static Electricity; D013237:Stereoisomerism
D002733:Chlorophenols