Molecular docking based screening analysis of GSK3B

GSK3B has been an interesting drug target in the pharmaceutical industry. Its dysfunctional expression has prognostic significance in the top 3 cause of death associated with non-communicable diseases (cancer, Alzheimer's disease and type 2 diabetes). Previous studies have shown clearly that in...

Full description

Saved in:
Bibliographic Details
Published in:Bioinformation 2019-03, Vol.15 (3), p.201
Main Authors: Joseph, Ogunleye A, Afeez, Olanrewaju J, Michael, Arowosegbe, Omotuyi, Olaposi I
Format: Article
Language:English
Subjects:
Alzheimer's disease
Breast cancer
Cancer
Computation
Computer applications
Diabetes mellitus
Diabetes mellitus (non-insulin dependent)
High-throughput screening
Invasiveness
Molecular docking
Neurodegenerative diseases
Optimization
Pharmaceutical industry
Screening
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:GSK3B has been an interesting drug target in the pharmaceutical industry. Its dysfunctional expression has prognostic significance in the top 3 cause of death associated with non-communicable diseases (cancer, Alzheimer's disease and type 2 diabetes). Previous studies have shown clearly that inhibiting GSK3B has proven therapeutic significance in Alzheimer's disease, but its contribution to various cancers has not been clearly resolved. In this study we report the contribution and prognostic significance of GSK3B to two breast cancer subtypes; ductal carcinoma in-situ (DCIS) and invasive ductal carcinoma (IDC) using the Oncomine platform. We performed high throughput screening using molecular docking, a well validated computational approach. We identified BT-000775, a compound which was subjected to further computational hit optimization protocols. Through computational predictions, BT-000775 is a highly selective GSK3B inhibitor, with superior binding affinity and robust ADME profiles suitable for the pathological presentations.
ISSN:0973-8894
0973-2063
DOI:10.6062/97320630015201