Citation: Tang Ziqiang, Liu Changning, Feng Changjun. CoMFA Model and Molecular Design of Anti-liver Cancer Activity for Pefloxacin Isotriazole Sulfide Derivatives[J]. Chemistry, ;2020, 83(10): 935-939. shu

CoMFA Model and Molecular Design of Anti-liver Cancer Activity for Pefloxacin Isotriazole Sulfide Derivatives

1.
School of Material and Chemical Engineering, Xuzhou University of Technology, Xuzhou, 221018
2.
Xuzhou Technical Institute, Xuzhou, 221151

Corresponding author: Feng Changjun, fengcj@xzit.edu.cn
Received Date: 13 March 2020
Accepted Date: 15 June 2020

Figures(4)

Based on the comparative molecular field analysis(CoMFA) method, three dimensional quantitative structure-activity relationships (3D-QSAR) between the molecular structures and the in vitro anti-cancer activity (pM) of 24 pefloxacin isotriazole sulfide derivatives against human liver cancer cells (SMMC-7721) were established. Twenty compounds in the training set were served to build the predicting model, and the test set of ten compounds(containing template molecule and newly designed 5 molecules) were used to validate the model. The coefficient of the cross-validation (R_cv²) and non cross-validation (R²) for CoMFA model established in this study were 0.705 and 0.940, respectively. The results showed that the model has strong stability and good predictability. In this model, the contributions of the steric and electrostatic fields were 74.8% and 25.2%, respectively, indicating that the main factor to impact on pM was the hydrophobic factor and steric fit of substituted groups, followed by Coulomb force, hydrogen bonds and coordination of substituted groups. Base on the CoMFA contour maps, we also designed five novel molecules with satisfied prediction activity for the further experimental validation.
- Pefloxacin isotriazole sulfide derivative,
- Anti-liver cancer activity,
- Comparative molecular field analysis,
- Molecular design
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