Discovery of Novel GSK-3β Inhibitors Using Pharmacophore and Virtual Screening Studies

被引：3

作者：

Balakrishnan, Namachivayam ^{[1
]}

Raj, Joseph Santhana ^{[1
]}

Kandakatla, Naresh ^{[2
]}

机构：

[1] Bharathidasan Univ, St Josephs Coll, Dept Chem, Tiruchirappalli, Tamil Nadu, India

[2] Sathayabama Univ, Dept Chem, Madras, Tamil Nadu, India

来源：

INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES | 2016年 / 8卷 / 03期

关键词：

Glycogen synthase kinase-3 beta; GSK-3; beta; Pharmacophore; Virtual screening; Molecular docking; GLYCOGEN-SYNTHASE KINASE-3; BIOLOGICAL EVALUATION; PANCREATIC-CANCER; CELL-SURVIVAL; IN-VITRO; ASSOCIATION; DERIVATIVES; COMPLEX;

D O I：

10.1007/s12539-015-0100-4

中图分类号：

Q [生物科学];

学科分类号：

090105 [作物生产系统与生态工程];

摘要：

Glycogen synthase kinase-3 beta (GSK-3 beta) 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, ZINC0 4042470, and ZINC72326235 from natural compound database were identified as potential GSK-3 beta inhibitors.

引用

页码：303 / 311

页数：9

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