3D-QSAR model for anti-breast cancer activity of novel chalcones derivatives and their molecular design
In order to obtain novel compounds with high anti-breast cancer activity,three dimensional quantitative structure-activity relationships(3D-QSAR)between the structure of the anti-breast cancer activity(pIC50)of 18 novel chalcone derivatives is studied.The 3D-QSAR models are built using fourteen compounds in the training set,which are verified by the test set of other compounds(containing template molecule).The cross-validation coefficient R2CV of the 3D-QSAR model is 0.569,and the non-cross-validation coefficient R2 is 0.974.It indicates that the model has good stability and predictive ability.In this model,the contribution of stereoscopic field and electrostatic field to pIC50 are 58.8％and 41.2％,respectively,indicating that hydrophobicity,steric hindrance and charge distribution are the main factors affecting the pIC50.Through the analysis of the model,five new compounds with high pIC50 are designed,which need to be verified by future medical experiments.
novel chalcones compoundsanti-breast cancer activitiesthree dimensional quantitative structure-activity relationshipmolecular design
国家科技期刊平台
NSTL
万方数据
