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Tanwar O.,Drug Design and Medicinal Chemistry Laboratory | Marella A.,Drug Design and Medicinal Chemistry Laboratory | Shrivastava S.,Drug Design and Medicinal Chemistry Laboratory | Mumtaz Alam M.,Drug Design and Medicinal Chemistry Laboratory | Akhtar M.,Drug Design and Medicinal Chemistry Laboratory
Medicinal Chemistry Research | Year: 2013

A successful 3D-QSAR study has been performed for amino-substituted N-acyl and N-aroylpyrazolines as B-Raf kinase inhibitors by means of a common five-point pharmacophore model. In this study, highly predictive 3D-QSAR models have been developed for B-Raf kinase inhibition and pERK inhibition using AADRR-2 and AADRR-6 hypothesis, respectively. The best models showed statistically outstanding values of 0.97, 0.95 and 0.91, 0.87 for r 2 and q 2 for AADRR-2 and AADRR-6 hypothesis, respectively. The validation of the PHASE model was done by dividing the dataset into training and test set. From the QSAR model, it can implicated that electron-withdrawing and hydrophobic groups are not advantageous for both enzymatic and cellular activities. However, H-bond donor characteristic is favorable for cellular inhibition and unfavorable for enzymatic inhibition. Based on the findings of the 3D-QSAR study, novel and promising compounds for B-Raf kinase inhibition can be synthesized. © 2012 Springer Science+Business Media, LLC.

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