signature=6eeec87d0233a8efe81a5a82d27f46f7,2D/3D-QSAR studies of 6-isomers of 5,8-O-dimethyl acylshi...

摘要：

A theoretical study on the two-dimensional( 2D) and three-dimensional( 3D) quantitative structure-activity relationships( QSAR) of 22 novel compounds of 6-isomers of 5,8-O-dimethyl acylshikonin derivatives against the breast cancer cell line( MDAMB-231) has been carried out. A combined method of the Density Functional Theory( DFT),Molecular Mechanics( MM2) and statistics as well as the comparative molecular similarity indices analysis( Co MSIA) was applied to develop 2D and 3D-QSAR models. To the final optimal 2D-QSAR model,the leave-one-out cross-validated value( q2) was 0. 833,the square of correlation coefficient( R2) was 0. 900. And for the optimal Co MSIA( SEHA) model,the corresponding q2 and the non-cross-validated value( r2)were 0. 624 and 0. 999,respectively. The final 2D /3D-QSAR models show good statistical quality and satisfactory predictive ability,and could be used to predict activities for unknown molecule. The results and discussion can provide theoretical guidances for understanding the action mechanism and further designing new antitumor drugs.

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