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Molecular docking based screening analysis of GSK3B


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



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.



Ogunleye A. Joseph – E-mail:; *Corresponding author


Article Type

Research Article



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



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.



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



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


Edited by

P Kangueane






Biomedical Informatics



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.