MOLECULAR DOCKING STUDY OF INDONESIAN PLANT-DERIVED BIOACTIVE COMPOUND TARGETING ESTROGEN RECEPTOR ALPHA (1L2J) IN CERVICAL CANCER

Agonist potential of estrogen-β receptors from brown algae (Sargassum muticum) as molecular therapy for breast cancer: in-silico approach

Breast cancer is a malignant condition characterized by uncontrolled cell growth in breast tissue. Estrogen receptor-β have role as a tumor suppressor, so activating this receptor through specific agonists holds great promise for developing targeted and potential therapeutic agents for breast cancer treatment. This study aims to investigate the potential agonist activity of ten compounds of brown algae (Sargassum muticum) against estrogen-β receptors as candidates for breast cancer treatment through in-silico studies. The study was conducted using computational methods: Lipinski's Rule of Five (RO5) prediction, ADMET prediction, pharmacophore modeling, ligand and receptor preparation, method validation, molecular docking simulation and visualization. The results showed that of the 10 compounds evaluated from brown algae plants, all met the RO5 criteria, so they have potential as oral drug candidates. From the result, eckol compound has the smallest binding energy (-7.85) and inhibition constant (1.77 μM).  Eckol interacts with several amino acid residues similarly to the way hydroxytamoxifen, the natural ligand, binds to estrogen-β. The study shows that Eckol has the potential to act as an estrogen receptor β agonist. However, further research, such as in vitro testing, is needed to confirm this agonistic activity.

Structure-based elucidation of thiazine inhibitors targeting estrogen receptors alpha: pharmacophore modeling, virtual screening, molecular docking, MD, and DFT approach.

This research developed a promising lead molecule (HIT1) as a therapeutic approach for ER-positive breast cancer through pharmacophore model-based drug design of thiazine derivative targeting ERα via pharmacophore model-based drug design.

Ethanol Extract of Grass Jelly Leaves: Bioactive Analysis and In silico Study on Estrogen Receptor Alpha Related to MCF-7 Breast Cancer

Breast cancer is a major cause of mortality among women and requires the development of alternative therapies derived from natural products. This study aimed to profile bioactive compounds in the ethanol extract of gras jelly leaves (Cyclea barbata Miers) and evaluate their predicted interactions with estrogen receptor alpha (ERα), a key regulator of proliferation in ER-positive MCF-7 breast cancer cells using an in silico approach. LC–HRMS analysis followed by database matching tentatively annotataed 44 major compounds based on peak intensity after data filtering. Molecular docking and simulation results indicated that several compounds exhibited favorable predicted binding affinity toward estrogen receptor targets. Among them, (3β,24R,24′R)-fucosterol epoxide demonstrated the most stable interaction. These findings suggest that the compound showed promising interaction stability toward the estrogen receptor in computational analysis. However, further in vitro and in vivo studies are required to validate its biological activity.

In Silico Study of Potential Active Compounds in Guava Leaves (Psidium guajava L.) Targeting Beta Estrogen for Breast Cancer Therapy

Breast cancer is a disease that is the main cause of death, especially in women, where malignant cells form in breast tissue. Some breast cancers are sensitive to hormone estrogen. Overexpression that occurs from an estrogen receptor will increase excessive proliferation. ER-β was chosen as a therapeutic target protein because it can inhibit the proliferation and invasion of breast cancer cells and trigger apoptosis. In this in silico study, a test was carried out on the activity of the active compound content of potential secondary metabolites in Guava plants (Psidium guajava L.) in the leaves aimed at the Estrogen Beta receptor (ER-β) for breast cancer therapy. The goal is to obtain new compound candidates to help pharmacological therapy of breast cancer. This can be seen from the results of re-docking of natural ligands (Genistein) and docking of fifty test ligands which are potential secondary metabolite compounds contained in Guava plants (Psidium guajava L.) in the leaves. The compound that has the greatest potential to activate ER-β as an antiproliferation of breast cancer cells is Clionasterol.Keywords: Breast cancer, Psidium guajava L., ER-β Agonist, molecular docking, clionasterol.

Anticancer activity of lichen-derived compounds against triple-negative breast cancer: integrated in vitro evaluation, network pharmacology, molecular docking, and KEGG pathway analysis.

Exploring the Breast Cancer Inhibitor from Flavone Subclass: In Silico and In Vitro Assays

It is suggested that amentoflavone has potential as a natural lead compound for further optimization and development of ERα-targeted therapies in ER-positive breast cancer.