Discovery of Novel GSK-3β Inhibitors Using Pharmacophore and Virtual Screening Studies
| Autor: | Naresh Kandakatla, Joseph Santhana Raj, Namachivayam Balakrishnan |
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| Rok vydání: | 2015 |
| Předmět: |
0301 basic medicine
Virtual screening Glycogen Synthase Kinase 3 beta Databases Factual Molecular Structure Chemistry Natural compound Drug Evaluation Preclinical Health Informatics Combinatorial chemistry General Biochemistry Genetics and Molecular Biology Computer Science Applications Molecular Docking Simulation Structure-Activity Relationship 03 medical and health sciences 030104 developmental biology Drug Design Computational Science and Engineering Computer Simulation A kinase Pharmacophore Hydrophobic and Hydrophilic Interactions Algorithms |
| Zdroj: | Interdisciplinary Sciences: Computational Life Sciences. 8:303-311 |
| ISSN: | 1867-1462 1913-2751 |
| Popis: | Glycogen synthase kinase-3β (GSK-3β) is a kinase family enzyme and an emerged target for the treatment of various diseases. A total of 23 structurally diverse flavonoid inhibitors were used to generate pharmacophore models using HypoGen algorithm. The hypotheses Hypo1 was considered as a best model which consists of three features: one hydrophobic and two aromatic ring features. The Hypo1 pharmacophore model was employed as a query to screen NCI and natural compound databases to discover novel potential lead compounds. In addition, molecular docking studies were carried out with 596 compounds from screening studies. NSC230353, NSC66454, NSC159593, and NSC156759 from NCI database and STOCK1N-81808, ZINC02159818, ZINC04042470, and ZINC72326235 from natural compound database were identified as potential GSK-3β inhibitors. |
| Databáze: | OpenAIRE |
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