Molecular docking based screening analysis of GSK3B.
Alzheimer's diseases
GSK-3B
ductal breast carcinoma in-situ
invasive ductal breast carcinoma
molecular docking
oncomine
Journal
Bioinformation
ISSN: 0973-2063
Titre abrégé: Bioinformation
Pays: Singapore
ID NLM: 101258255
Informations de publication
Date de publication:
2019
2019
Historique:
received:
21
10
2018
revised:
09
11
2018
accepted:
12
11
2018
entrez:
30
7
2019
pubmed:
30
7
2019
medline:
30
7
2019
Statut:
epublish
Résumé
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.
Identifiants
pubmed: 31354196
doi: 10.6026/97320630015201
pii: 97320630015201
pmc: PMC6637402
doi:
Types de publication
Journal Article
Langues
eng
Pagination
201-208Références
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