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2D QSAR Study on Some Non-Steroidal 4-(Anilino) Pyrrole-2-Carboxamides as Androgen Antagonists Author Affiliation:

Sarabjit Kaur* , Sarabjit Kaur* , Richa* , Renu Chadha* , Neelima Dhingra*

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Journal of Pharmaceutical and Medicinal Chemistry 2(2):p 129-136, July-December 2016. | DOI: DOI: http://dx.doi.org/10.21088/jpmc.2395.6615.2216.1

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Abstract

 In this paper, an attempt has been made to develop a quantitative structure–activity relationship 2DQSAR study on 30 analogues of 4-(anilino) pyrrole- 2-carboxamide, non steroidal non anilide molecules as androgen antagonist, to simulate a mathematical relation and to estimate the contributing descriptors. A statistically validated 2D QSAR model was obtained through k-nearest neighbour (kNN) simulated annealing with statistical data (q2 =0.792; pred r2 = 0.862) method using Vlife molecular design suits (MDS) 4.3. Positive and negative correlation of the various descriptors have been discussed.

Keywords: Androgen Antagonists; Bicalutamide; Flutamide; Non Steroidal; Prostate Cancer; 2D-QSAR.  

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DOI: DOI: http://dx.doi.org/10.21088/jpmc.2395.6615.2216.1

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