In silico evaluation of cis-dihydroxy-indeno[1,2-d]imidazolones as inhibitors of glycogen synthase kinase-3: synthesis, molecular docking, physicochemical data, ADMET,MD simulation, and DFT calculations
A new series of cis-dihydroxy-indeno[1,2-d]imidazolone compounds with distinct structures were synthesized to investigate their potential as inhibitors of the Glycogen synthase kinase 3 (GSK-3). The synthesized compounds were thoroughly characterized using IR, Mass, 1H, and 13C NMR, and in silico sc...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Springer
2024-07-01
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| Series: | Journal of Saudi Chemical Society |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1319610324000899 |
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| Summary: | A new series of cis-dihydroxy-indeno[1,2-d]imidazolone compounds with distinct structures were synthesized to investigate their potential as inhibitors of the Glycogen synthase kinase 3 (GSK-3). The synthesized compounds were thoroughly characterized using IR, Mass, 1H, and 13C NMR, and in silico screening, including molecular docking, DFT studies using the B3LYP/6-31++G(d,p) basis set in the gas phase drug likeness scores, and molecular dynamic simulation studies, was performed to evaluate protein–ligand interactions and determine the stability of the top-ranked conformation. Our results suggested that compound 4 g, among these compounds, has the potential to be a novel GSK-3 inhibitor as an anticancer agent. |
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| ISSN: | 1319-6103 |