Authors
Halil Şenol, Salih Tuncay, Şeyma Ateşoğlu, Abdullah Menzek, Hasan Seçen, Gülaçtı Topçu
Published in
Computational biology and chemistry. Volume 125. Pages 109333. Aug 18, 2026. Epub Aug 18, 2026.
Abstract
α- and β-Amyrins are biologically important pentacyclic triterpenoids that occur at low levels in natural sources, making their isolation difficult. In this study, a simple and cost-effective semisynthetic route was developed to obtain α- and β-amyrins from ursolic acid and oleanolic acid in three steps, and the products were characterized by NMR, FT-IR, and HRMS. The compounds were evaluated against 32 therapeutically relevant targets using molecular docking, MM-GBSA, and molecular dynamics simulations. Estrogen receptor α (ERα) and androgen receptor (AR) were identified as the most promising targets, with α-amyrin exhibiting the strongest binding toward AR (MM-GBSA = -100.16 kcal/mol) and β-amyrin toward ERα (-91.94 kcal/mol). Stable receptor-ligand complexes were confirmed by 500 ns molecular dynamics simulations. In vitro cytotoxicity studies demonstrated potent antiproliferative activity against MCF-7 and PC-3 cells, with α-amyrin showing the highest activity (IC50 = 7.86 and 6.86 μM, respectively) and favorable selectivity toward cancer cells. DFT analysis indicated similar electronic properties for both isomers and identified the hydroxyl group as the principal reactive site. Overall, α- and β-amyrins, particularly α-amyrin, represent promising lead compounds targeting ERα and AR for the development of therapies against hormone-dependent cancers.
PMID:
42632245
Bibliographic data and abstract were imported from PubMed on 23 Aug 2026.
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