Identification of potential novel aromatase inhibitors as therapeutic strategies against breast cancer: insight into molecular docking, MD simulations and ADMET profiling.

ABSTRACT:

Background

Breast cancer remains a leading cause of morbidity and mortality in women worldwide. Reports show that overexpression of estrogen and estrogen receptors is a key driver of many breast cancers, and aromatase (CYP19A1) plays a central role in estrogen biosynthesis. Existing aromatase inhibitors such as Letrozole, androstenedione etc., often have side effects and drug resistance issues, hence there is a need for novel inhibitors with improved safety.

Methods

We retrieved 72 phytochemical compounds from Ricinus communis and compared them against Letrozole via structure-based in silico screening. Ligands were docked to aromatase (PDB ID: 3EQM) using AutoDock Vina in PyRx. Top hits were evaluated for drug-likeness via Lipinski's rule, and pharmacokinetic/toxicity parame

SUBMITTER: Ojedele OA 

PROVIDER: S-EPMC12645704 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature