Human Estrogen Receptor Alpha Antagonists, Part 3: 3-D Pharmacophore and 3-D QSAR Guided Brefeldin A Hit-to-Lead Optimization toward New Breast Cancer Suppressants.
anticancer activity in vitro and in vivo
breast cancer
brefeldin a derivatives synthesis
estrogen receptor α
structure-based 3-D QSAR
structure-based 3-D pharmacophores
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
28 Apr 2022
28 Apr 2022
Historique:
received:
15
03
2022
revised:
22
04
2022
accepted:
23
04
2022
entrez:
14
5
2022
pubmed:
15
5
2022
medline:
18
5
2022
Statut:
epublish
Résumé
The estrogen receptor α (ERα) is an important biological target mediating 17β-estradiol driven breast cancer (BC) development. Aiming to develop innovative drugs against BC, either wild-type or mutated ligand-ERα complexes were used as source data to build structure-based 3-D pharmacophore and 3-D QSAR models, afterward used as tools for the virtual screening of National Cancer Institute datasets and hit-to-lead optimization. The procedure identified Brefeldin A (
Identifiants
pubmed: 35566172
pii: molecules27092823
doi: 10.3390/molecules27092823
pmc: PMC9101642
pii:
doi:
Substances chimiques
Estrogen Receptor alpha
0
Brefeldin A
20350-15-6
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
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