ISSN print edition: 0366-6352
ISSN electronic edition: 1336-9075
Registr. No.: MK SR 9/7
QSAR study of 2,4-disubstituted phenoxyacetic acid derivatives as a CRTh2 receptor antagonists
Abhishek K. Jain, Veerasamy Ravichandran, Rajesh Singh, Vishnukanth Mourya, and Ram K. Agrawal
Pharmaceutical Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Dr. Hari Singh Gour University, Sagar, 470 003 Madhy Pradesh, India
Received: 21 July 2008 Revised: 6 December 2008 Accepted: 12 December 2008
Abstract: In pursuit of better CRTh2 receptor antagonist agents, QSAR studies were performed on a series of 2,4-disubstituted phenoxyacetic acid derivatives.
Stepwise multiple linear regression analysis was performed to derive QSAR models which were further evaluated for statistical
significance and predictive power by internal and external validation. The best QSAR model was selected; having the correlation
coefficient R = 0.904, standard error of estimation SEE = 0.456 and the cross validated squared correlation coefficient Q
2 = 0.739. Predictive ability of the selected model was also confirmed by the leave one out cross validation method and by
leave 33 % out Q
2 = 0.688. The QSAR model indicates that the descriptors (logP, SI3, LM, and DVZ) play an important role in the CRTh2 receptor antagonist activities. Results of the present study may be useful in the designing of more potent 2,4-disubstituted
phenoxyacetic acid derivatives as CRTh2 receptor antagonist agents.
Keywords: QSAR - 2,4-disubstituted phenoxyacetic acid derivatives - CRTh2 receptor antagonist - multiple linear regression
Full paper is available at www.springerlink.com.
Chemical Papers 63 (4) 464–470 (2009)