3D-QSAR Studies of Flavone-8-acetic Acid Analoges Disrupting Tumour Blood Vessels

作者：Zhang Li^*; Lin Yun; Zhou Zhongzhen

来源：Acta Chimica Sinica, 2011, 69(2): 231-238.

• vascular disrupting agents
• flavone-8-acetic acid
• CoMFA
• CoMSIA

Flavone-8-acetic acid analoges disrupting Tumour blood vessels were applied to 3D-QSAR analyses using the comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) methods. Thirty-three compounds were served to establish the predicting models, which were validated by evaluation of the test set of six compounds. The best predictions were obtained with the CoMFA steric, electrostatic fields (q(2)= 0.621, n=4, S(press) =0.345, r(2)=0.945, s = 0.131, F=120.455) and with the CoMSIA combined steric and hydrophobic fields (q(2)=0.700, n=5, s(press) =0.312, r(2)=0.946, s= 0.133, F=94.193). With the guidance of the obtained model, some compounds with high activity would be designed.

• 出版日期2011-1-28
• 单位中国农业大学; 南方医科大学