title: Discovery of Novel GSK-3β Inhibitors Using Pharmacophore and Virtual Screening Studies.
abstract: 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.
authors: Department of Chemistry, St. Joseph's College, Bharathidasan University, Tiruchirappalli, Tamilnadu, India.
authors: Namachivayam
authors: N
authors: Balakrishnan
authors: Department of Chemistry, St. Joseph's College, Bharathidasan University, Tiruchirappalli, Tamilnadu, India. kjsanthanaraj.chem@gmail.com.
authors: Joseph Santhana
authors: JS
authors: Raj
authors: Department of Chemistry, Sathayabama University, Jeppiaar Nagar, Chennai, India.
authors: Naresh
authors: N
authors: Kandakatla
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D016208:Databases, Factual; D015195:Drug Design; D004353:Drug Evaluation, Preclinical; D000071679:Glycogen Synthase Kinase 3 beta / Q000037:antagonists & inhibitors*; D057927:Hydrophobic and Hydrophilic Interactions; D062105:Molecular Docking Simulation; D015394:Molecular Structure; D013329:Structure-Activity Relationship
chemical_list: D000071679:Glycogen Synthase Kinase 3 beta
keywords: GSK-3β; Glycogen synthase kinase-3β; Molecular docking; Pharmacophore; Virtual screening