European Journal of Chemistry

QSAR rationales for the 1,2-diarylcyclopentenes as prostaglandin EP1 receptor antagonists: Potentially useful in the treatment of inflammatory pain

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Published: Dec 22, 2010
DOI: https://doi.org/10.5155/eurjchem.1.4.325-334.195
Keywords:
1, 2-Diarylcyclopentenes, EP1 receptor antagonists, Dragon descriptors, QSAR, CP-MLR, Partial least square analysis
Section
Research Article
Issue
Vol. 1 No. 4 (2010): December 2010
Dates
Received 2010-07-06
Accepted 2010-08-15
Published 2010-12-22


Main Article Content

Brij Kishore Sharma
Department of Chemistry, Shri Kalyan Government College, Sikar, IN-332001, India
Pradeep Pilania
Department of Chemistry, Shri Kalyan Government College, Sikar, IN-332001, India
Prithvi Singh
Department of Chemistry, Shri Kalyan Government College, Sikar, IN-332001, India

Abstract

The EP1 receptor inhibitory activity of 1,2-diarylcyclopentene derivatives have been quantitatively analyzed in terms of Dragon descriptors. The derived QSAR models have provided rationales to explain the EP1 receptor inhibitory activity of 1,2-diarylcyclopentene derivatives. The 2D-autocorrelation descriptors (MATS4e, MATS5e, MATS7v, GATS5e and GATS7v) have highlighted the role of atomic properties in respective lags of autocorrelations to explain the biological actions of 1,2-diarylcyclopentene analogues. Presence of fluorine atom (nF) and smaller distance between N and O atoms (T(N..O)) in molecular structures, in addition to Kier-Hall electrotopological states (Ss) have also shown prevalence to optimize the EP1 receptor inhibitory activity. Partial least square analysis has confirmed the dominance of information content of the combinatorial protocol in multiple linear regression identified descriptors. Applicability domain analysis revealed that the suggested model matches the high quality parameters with good fitting power and capability of assessing external data. All the compounds are within the applicability domain of the proposed model and were evaluated correctly.

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Sharma, B. K.; Pilania, P.; Singh, P. QSAR Rationales for the 1,2-Diarylcyclopentenes As Prostaglandin EP1 Receptor Antagonists: Potentially Useful in the Treatment of Inflammatory Pain. Eur. J. Chem. 2010, 1, 325-334.

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