3D-QSAR Study on the Inhibitory Activity of Flavonoids on PIM-1 Kinase

作者：Wu Yang; Wang Fu-Yang; Yu Hong-Xia^*; Wang Zun-Yao; Wang Lian-Sheng

来源：Chinese Journal of Structural Chemistry, 2010, 29(8): 1147-1154.

• flavonoids
• PIM-1 kinase
• receptor-ligand docking
• three-dimensional quantitative structure-activity relationship (3D-QSAR)
• CoMFA
• CoMSIA

20 Typical flavonoids were selected for study on the interaction between them and PIM-1 kinase with the comparative molecular field analysis method (CoMFA) as well as the comparative molecular similarity index analysis method (CoMSIA) based on molecule docking. 3D-QSAR models between these flavonoids and receptor PIM-1 kinase were established. The obtained optimal cross-validation correlation coefficient Q(2) for CoMFA model was 0.582, and the non-cross-validation correlation coefficient R-2 was 0.955; the corresponding values for CoMSIA model were 0.790 and 0.974, respectively. These two models showed fairly fine stability and predictive ability. In addition, molecule docking results revealed the key residues in the receptor cavity and their specific action ways with flavonoids.

• 出版日期2010
• 单位南京大学