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Discovery of Novel GSK-3β Inhibitors Using Pharmacophore and Virtual Screening Studies.
Interdiscip Sci. 2016 Sep; 8(3):303-11.IS

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.

Links

Publisher Full Text (DOI)

Authors+Show Affiliations

Balakrishnan N
Department of Chemistry, St. Joseph's College, Bharathidasan University, Tiruchirappalli, Tamilnadu, India.
Raj JS
Department of Chemistry, St. Joseph's College, Bharathidasan University, Tiruchirappalli, Tamilnadu, India. kjsanthanaraj.chem@gmail.com.
Kandakatla N
Department of Chemistry, Sathayabama University, Jeppiaar Nagar, Chennai, India.

MeSH

AlgorithmsComputer SimulationDatabases, FactualDrug DesignDrug Evaluation, PreclinicalGlycogen Synthase Kinase 3 betaHydrophobic and Hydrophilic InteractionsMolecular Docking SimulationMolecular StructureStructure-Activity Relationship

Pub Type(s)

Journal Article

Language

eng

PubMed ID

26298578

Citation

Balakrishnan, Namachivayam, et al. "Discovery of Novel GSK-3β Inhibitors Using Pharmacophore and Virtual Screening Studies." Interdisciplinary Sciences, Computational Life Sciences, vol. 8, no. 3, 2016, pp. 303-11.
Balakrishnan N, Raj JS, Kandakatla N. Discovery of Novel GSK-3β Inhibitors Using Pharmacophore and Virtual Screening Studies. Interdiscip Sci. 2016;8(3):303-11.
Balakrishnan, N., Raj, J. S., & Kandakatla, N. (2016). Discovery of Novel GSK-3β Inhibitors Using Pharmacophore and Virtual Screening Studies. Interdisciplinary Sciences, Computational Life Sciences, 8(3), 303-11. https://doi.org/10.1007/s12539-015-0100-4
Balakrishnan N, Raj JS, Kandakatla N. Discovery of Novel GSK-3β Inhibitors Using Pharmacophore and Virtual Screening Studies. Interdiscip Sci. 2016;8(3):303-11. PubMed PMID: 26298578.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Discovery of Novel GSK-3β Inhibitors Using Pharmacophore and Virtual Screening Studies. AU - Balakrishnan,Namachivayam, AU - Raj,Joseph Santhana, AU - Kandakatla,Naresh, Y1 - 2015/08/23/ PY - 2014/10/27/received PY - 2015/04/09/accepted PY - 2015/02/12/revised PY - 2015/8/24/entrez PY - 2015/8/25/pubmed PY - 2017/5/10/medline KW - GSK-3β KW - Glycogen synthase kinase-3β KW - Molecular docking KW - Pharmacophore KW - Virtual screening SP - 303 EP - 11 JF - Interdisciplinary sciences, computational life sciences JO - Interdiscip Sci VL - 8 IS - 3 N2 - 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. SN - 1867-1462 UR - https://www.unboundmedicine.com/medline/citation/26298578/Discovery_of_Novel_GSK_3β_Inhibitors_Using_Pharmacophore_and_Virtual_Screening_Studies_ DB - PRIME DP - Unbound Medicine ER -