3D-QSAR Study of Synthetic Furanones as Inhibitors of Quorum Sensing by Using CoMFA and CoMSIA Approach

Title: 3D-QSAR Study of Synthetic Furanones as Inhibitors of Quorum Sensing by Using CoMFA and CoMSIA Approach

Volume: 6 Issue: 8

Author(s): Ping-Hua Sun, Zhao-Qi Yang, Mao-Kang Li, Wei-Min Chen, Qian Liu and Xin-Sheng Yao

Affiliation:

Keywords: 3D-QSAR, CoMFA, CoMSIA, Quorum-Sensing, Furanones

Abstract: 3D-QSAR models of twenty six furanones as inhibitors of bacterial quorum sensing (QS) were established by using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). The statistical results showed that the 3D-QSAR models derived from CoMFA were superior to those generated from CoMSIA. The optimal CoMFA model exhibited good cross-validated q2 and conventional r2 values at 0.639 and 0.992 respectively. The external test sets ( 2 pred r ) value of 0.56 further confirmed the predictive capacity of the resultant CoMFA models. A set of 3D contour plots based on the CoMFA models revealed that modifications at C2, C3 and C5 of the furanones may be valuable to improve the inhibition activities of QS. Results showed that both the steric and electrostatic factors should appropriately be taken into account in development of potent QS inhibitors.

Cite this article as:

Sun Ping-Hua, Yang Zhao-Qi, Li Mao-Kang, Chen Wei-Min, Liu Qian and Yao Xin-Sheng, 3D-QSAR Study of Synthetic Furanones as Inhibitors of Quorum Sensing by Using CoMFA and CoMSIA Approach, Letters in Drug Design & Discovery 2009; 6 (8) . https://dx.doi.org/10.2174/157018009789353437

DOI https://dx.doi.org/10.2174/157018009789353437	Print ISSN 1570-1808
Publisher Name Bentham Science Publisher	Online ISSN 1875-628X