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3D-QSAR Analysis Of Substituted 1,3,4-Triaryl-3-Pyrrolin-2-Ones As Selective Cyclooxygenase-2-Inhibitors

Author(s): P Senthil Kumar, M Arockia Babu, M Elizabeth Sobhia, A.K Saxena, S.G Kaskhedikar

Three dimensional quantitative structural activity relationship studies have been performed on a series of 17 compounds of 1,3,4 triaryl-3-pyrrolin-2-ones, for their cyclooxygenase-2 inhibitory activities by using the logico-structural based pharmacophore mapping approach employing APEX 3D software program. Among several biophoric models, two models were selected based on statistical consideration; chance ≤0.15, correlation coefficient >0.75 and match >0.65. Both models showed three common biophoric sites, one being oxygen atom, second being it's lone pair and third being center of phenyl ring at 1st position and center of phenyl ring at 4th position for model No. 1 and 2 respectively. In model No. 2, three secondary sites are indicated. At one site, the steric refractivity contributes positively, whereas at the remaining sites both steric refractivity and totalrefractivity contribute negatively. Among the two models, model No.1 has better acceptability having r2=0.91, Root mean square error of approximation =0.10, Root mean square error of prediction "leave one out"=0.11 and n=17. In this model there are four secondary sites, which are total refractivity, H-acceptor, hydrophobicity and steric refractivity and all these found to contribute negatively.


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