In Silico and In Vitro Evaluation of Phenolic-Rich Extract from Basella rubra as a Potential Anti-Breast Cancer Agent Targeting Estrogen and Progesterone Receptors
Susanto(a), Hendig Winarno(b), Budiawan(a), Haura May Zahra(c), Yoki Yulizar(a*)

(a)Faculty of Mathematic and Natural Science, Department of Chemistry - Universitas Indonesia, Depok, Indonesia
(b)Research Center for Radiation Process Technology, Research Organization for Nuclear Energy, National Research and Innovation Agency, KST B.J. Habibie, South Tangerang,15314, Indonesia
(c)Faculty of Pharmacy, Universitas Pancasila, Srengseng Sawah, Jakarta, 12630, Indonesia

Abstract

Breast cancer remains the leading cause of cancer incidence and the second leading cause of cancer-related mortality in Indonesia. Elevated estrogen and progesterone levels contribute to hormone receptor activation, thereby stimulating breast cancer cell proliferation. This study aimed to identify bioactive compounds from Basella rubra with inhibitory potential against estrogen receptor alpha (ERa) and progesterone receptor (PR), and to evaluate the antiproliferative activity of its phenolic-rich extract through in silico and in vitro approaches. Phytochemical screening revealed the presence of flavonoids, phenolics, saponins, tannins, and terpenoids, while alkaloids were absent. LC-HRMS analysis identified vitexin as the dominant flavonoid compound with an area percentage of 10.82%. Molecular docking demonstrated that kaempferol-3-O-B-glucopyranosyl-7-O-a-rhamnopyranoside showed the strongest binding affinity toward ERa (-9.0 kcal/mol), whereas myristamide exhibited the best affinity for PR (-6.1 kcal/mol). Pharmacokinetic prediction indicated that neither of the compounds were neither substrates nor an inhibitor of CYP3A4, suggesting favorable metabolic safety. Furthermore, the extract showed cytotoxicity against T47D cells with an IC50 of 24.7 ug/mL and a selectivity index of 6.7. These findings highlight Basella rubra as a promising source of natural anti-breast cancer candidates targeting hormone receptors

Keywords: Basella rubra, LC-HRMS, In silico, T47D, breast cancer

Topic: Organics Chemistry