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- W2188591622 abstract "CoMFA (Comparative molecular field analysis) and CoMSIA (Comparative molecular similarity indices analysis) based on Three dimensional quantitative structure activity relationship (3D-QSAR) studies were conducted on a series of (57 molecules) as antiproliferative agents of 7-(4H-1,2,4-Triazol-3-yl)-benzo[c][2,6] naphthyridine. The best predictions were obtained with a CoMFA model (q 2 -0.893, r 2 -0.989) and with CoMSIA model (q 2 -0.764, r 2 -0.985). Both models were validated by a test set of fifteen compounds producing very good predictive r 2 values of 0.752 and 0.702, respectively. CoMFA and CoMSIA contour analysis were then used to analyze the structural features of ligands to account for the activity in terms of positively contributing physiochemical attributes such as steric, electrostatic, hydrophobic, H bond donor and acceptor fields. The resulting contour maps produced by the best CoMFA and CoMSIA models were used to identify the structural features relevant to the biological activity in this series of compounds. FlexX were employed to dock the inhibitors into the active site of the PIM-1 kinase and these docking studies revealed the vital interactions and binding conformation of the inhibitors. The information provided by 3D-QSAR models and the docking interactions may afford valuable clues to optimize the lead and design new potential inhibitors." @default.
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- W2188591622 date "2014-01-01" @default.
- W2188591622 modified "2023-09-27" @default.
- W2188591622 title "The application of a 3D-QSAR Approach for 7-(4H-1,2,4-Triazol-3-yl) benzo(c) (2,6) naphthyridine Derivatives as PIM - 1 Inhibitors" @default.
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