Three-dimensional quantitative structure–activity relationship study on antioxidant capacity of curcumin analogues

• We assayed the DPPH-scavenging activity of cucurmin compounds.
• The quantitative relationships between the structures and their antioxidative activity were studied.
• Several CoMSIA models are generated for choosing the best one.
• This study provides useful guide for further development of new antioxidative cucurmin analogues.

A comparative molecular similarity indices analysis (CoMSIA) was performed on a set of 27 curcumin-like diarylpentanoid analogues with the radical scavenging activities. A significant cross-validated correlation coefficient Q2 (0.784), SEP (0.042) for CoMSIA were obtained, indicating the statistical significance of the correlation. Further we adopt a rational approach toward the selection of substituents at various positions in our scaffold,and finally find the favored and disfavoured regions for the enhanced antioxidative activity. The results have been used as a guide to design compounds that, potentially, have better activity against oxidative damage.