European Journal of Chemistry 2010, 1(4), 325-334. doi:10.5155/eurjchem.1.4.325-334.195

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


Brij Kishore Sharma (1,*) , Pradeep Pilania (2) , Prithvi Singh (3)

(1) Department of Chemistry, Shri Kalyan Government College, Sikar, IN-332001, India
(2) Department of Chemistry, Shri Kalyan Government College, Sikar, IN-332001, India
(3) Department of Chemistry, Shri Kalyan Government College, Sikar, IN-332001, India
(*) Corresponding Author

Received: 06 Jul 2010, Accepted: 01 Sep 2010, Published: 22 Dec 2010

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.

1_4_325_334_800


Keywords


1,2-Diarylcyclopentenes; EP1 receptor antagonists; Dragon descriptors; QSAR; CP-MLR; Partial least square analysis

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DOI: 10.5155/eurjchem.1.4.325-334.195

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[2]. Mukesh C. Sharma, Smita Sharma, Shivangi Sharma
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How to cite


Sharma, B.; Pilania, P.; Singh, P. Eur. J. Chem. 2010, 1(4), 325-334. doi:10.5155/eurjchem.1.4.325-334.195
Sharma, B.; 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(4), 325-334. doi:10.5155/eurjchem.1.4.325-334.195
Sharma, B., Pilania, P., & Singh, P. (2010). QSAR rationales for the 1,2-diarylcyclopentenes as prostaglandin EP1 receptor antagonists: Potentially useful in the treatment of inflammatory pain. European Journal of Chemistry, 1(4), 325-334. doi:10.5155/eurjchem.1.4.325-334.195
Sharma, Brij, Pradeep Pilania, & Prithvi Singh. "QSAR rationales for the 1,2-diarylcyclopentenes as prostaglandin EP1 receptor antagonists: Potentially useful in the treatment of inflammatory pain." European Journal of Chemistry [Online], 1.4 (2010): 325-334. Web. 21 Sep. 2019
Sharma, Brij, Pilania, Pradeep, AND Singh, Prithvi. "QSAR rationales for the 1,2-diarylcyclopentenes as prostaglandin EP1 receptor antagonists: Potentially useful in the treatment of inflammatory pain" European Journal of Chemistry [Online], Volume 1 Number 4 (22 December 2010)

DOI Link: https://doi.org/10.5155/eurjchem.1.4.325-334.195

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