Pharmacophoric Investigation of a Natural Product-like Class of Aromatase Inhibitors Using Molecular Modeling.

ABSTRACT: Endometriosis is a condition affecting approximately 10% of reproductive-age women in which endometrial tissue is found in locations outside the uterus, often causing debilitating symptoms. Aromatase, an enzyme that also plays a key role in hormone-dependent breast cancer, is abnormally expressed in the diseased tissue and converts androgens to self-produce estrogen in the diseased tissue. Available aromatase inhibitors suffer from side effects that could be mitigated with an inhibitor based on natural products. In this work, several analogues of an isoflavanone-like scaffold, a new and underexplored scaffold for aromatase inhibition, are analyzed to map the pharmacophore and identify leads. Ligands are first docked to the active site, with docking scores in the range of -11.1 to -7.9 kcal

SUBMITTER: Held A 

PROVIDER: S-EPMC12809295 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature