J Chem Inf Model - Toward the identification of a reliable 3D QSAR pharmacophore model for the CCK2 receptor antagonism.

Tópicos

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Resumo

The present study describes application of computational approaches to identify a validated and reliable 3D QSAR pharmacophore model for the CCK-2R antagonism through integrated ligand and structure based studies using anthranilic sulfonamide and 1,3,4-benzotriazepine based CCK-2R antagonists. The best hypothesis consisted five features viz. two aliphatic hydrophobic, one aromatic hydrophobic, one H-bond acceptor, and one ring aromatic feature with an excellent correlation for 34 training set (r?(training) = 0.83) and 58 test set compounds (r?(test) = 0.74). This model was validated through F-test and docking studies at the active site of the plausible CCK-2R where the 99% significance and well corroboration with the pharmacophore model respectively describes the model's reliability. The model also predicts well to other known clinically effective CCK-2R antagonists. Therefore, the developed model may useful in finding new scaffolds that may aid in design and develop new chemical entities (NCEs) as potent CCK-2R antagonists before their synthesis.

Resumo Limpo

present studi describ applic comput approach identifi valid reliabl d qsar pharmacophor model cckr antagon integr ligand structur base studi use anthranil sulfonamid benzotriazepin base cckr antagonist best hypothesi consist five featur viz two aliphat hydrophob one aromat hydrophob one hbond acceptor one ring aromat featur excel correl train set rtrain test set compound rtest model valid ftest dock studi activ site plausibl cckr signific well corrobor pharmacophor model respect describ model reliabl model also predict well known clinic effect cckr antagonist therefor develop model may use find new scaffold may aid design develop new chemic entiti nces potent cckr antagonist synthesi

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