Abstract
Indole derivatives are reported in the literature for their excellent kinase inhibition activity, so understanding their structural requirement is important. For their further development, ligand-based pharmacophore, atom and field-based 3D-QSAR, and ADME studies of the 3, 5-disubstituted indole derivatives were carried out. Ligand-based pharmacophore, atom and field-based 3D-QSAR models were developed using the Phase module of Schrodinger suite. In silico ADME and drug-likeness properties were studied using the Quikprop module of Schrodinger suite. Five-point pharmacophore model (DHRRR _1) with one hydrogen bond donor (D), one hydrophobic site (H), and three aromatic rings (R) was developed. 3D-QSAR models yielded with good statistical results as the models were characterized by PLS factors 4 and validated by parameters like R2, R2 CV, Stability, F-value, P value, RMSE, Q2, and Pearson-r.
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Varpe, B.D., Jadhav, S.B., Chatale, B.C. et al. 3D-QSAR and Pharmacophore modeling of 3,5-disubstituted indole derivatives as Pim kinase inhibitors. Struct Chem 31, 1675–1690 (2020). https://doi.org/10.1007/s11224-020-01503-1
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DOI: https://doi.org/10.1007/s11224-020-01503-1