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Bioinformation. 2019 Mar 15;15(3):201-208. doi: 10.6026/97320630015201. eCollection 2019.

Molecular docking based screening analysis of GSK3B.

Author information

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

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. We identified BT-000775, a compound that 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 patho-physiological presentations.

KEYWORDS:

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

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