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Title

Molecular docking based screening analysis of GSK3B

Authors

Ogunleye A. Joseph1, 2* Olanrewaju J. Afeez3, Arowosegbe Michael4, Olaposi I. Omotuyi1

 

Affiliation

1Centre for Biocomputing and Drug Discovery, Adekunle Ajasin University, Nigeria; 2Computer Aided Drug Discovery Unit, BIOTRUST Inc., Nigeria; 3Department of Anatomy, Babcock University; 4Lagos State University, Ojo, Lagos Nigeria.

 

Email

Ogunleye A. Joseph – E-mail: josoga2@gmail.com; *Corresponding author

 

Article Type

Research Article

 

Date

Received October 21, 2018; Revised November 9, 2018; Accepted November 12, 2018; Published March 15, 2019

 

Abstract

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.

 

Keywords

Alzheimer’s diseases, invasive ductal breast carcinoma, ductal breast carcinoma in-situ, GSK-3B, molecular docking, oncomine

 

Citation

Joseph et al. Bioinformation 15(3): 201-208 (2019)

 

Edited by

P Kangueane

 

ISSN

0973-2063

 

Publisher

Biomedical Informatics

 

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.