3D-QSAR and Pharmacophore modeling of 3,5-disubstituted indole derivatives as Pim kinase inhibitors
| Autor: | Amol A Kulkarni, Shravan Y. Jadhav, Anil S. Mali, Bhushan D Varpe, Bandoo C. Chatale, Shailaja B. Jadhav |
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| Rok vydání: | 2020 |
| Předmět: |
Indole test
Quantitative structure–activity relationship 010405 organic chemistry Hydrogen bond Stereochemistry Chemistry In silico Aromaticity 010402 general chemistry Condensed Matter Physics Ligand (biochemistry) 01 natural sciences 0104 chemical sciences Physical and Theoretical Chemistry Pharmacophore ADME |
| Zdroj: | Structural Chemistry. 31:1675-1690 |
| ISSN: | 1572-9001 1040-0400 |
| DOI: | 10.1007/s11224-020-01503-1 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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