3D-QSAR Studies on AChE Inhibitory Activities of 2-phenoxy-indan-1-one Derivatives
Rong Sheng, Yanhong Shen, Xiao Lin, Yun Luo, Yongjian Fan, Jing-Ya Li, Hairong Xia, Yongzhou Hu · Zhongguo yaowu huaxue zazhi · 2007
Aim To study the 3D-QSAR of 2-phenoxy-indan-1-one derivatives bearing AChE inhibitory activities. Methods Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were used. Results The results show that the contributions of steric and electrostatic fields to the activity with CoMFA model are 0.805 and 0.195, respectively. Addition of CoMSIA study has elucidated the role of hydrophobic and hydrogen bonding along with the effect of steric and electrostatic properties revealed by CoMFA. Conclusion The two 3D-QSAR model have demonstrated a good fit, the analysis of CoMFA and CoMSIA contour maps ptovided insight into the possible modification of the molecules with better activity.