Abstract
Estrogen receptor α (ERα) is liable for regulating transcription factors which are an important part of hormonal signaling in breast cancer. This study intends to find hit compounds that are considered capable of inhibiting ERα by utilizing structure-based pharmacophores and molecular docking. Pharmacophore of the original ERα ligand (E4D600) has one hydrogen bond acceptor and three hydrogen bond donors which are used to select compounds from the Indonesian herbal database. This pharmacophore model had an Area under Curve of the Receiver Operating Characteristics (AUC-ROC) value is 0.80 and the Goodness of Hits (GH) value is 0.81. The selection process generated 330 compounds which proceed to the molecular docking stage to analyze their binding energy and interactions to ERα. The results indicated potential hit compounds seen from their binding energies in the range -5.42 to -10.01 kcal/mol. four of the best compounds including Lig57/(-)-Bidwillon A, Lig47/Quercetin 3-(6''-galloylgalactoside), Lig197/Multifloroside and Lig83/Erythrabyssin II provide promising information for their detailed analysis as ERα inhibitors.
Highlights
Indonesia has a variety of plants and compounds that have long been used until now to treat various types of diseases (Sholikhah, 2016)
The most frequent and effective treatment given to breast cancer sufferers is with a selective estrogen receptor modulator (SERM)
This study aims to identify Indonesian natural compounds that have the potential to inhibit estrogen receptors by utilizing p-ISSN 1693-3591 e-ISSN 2579-910X
Summary
Indonesia has a variety of plants and compounds that have long been used until now to treat various types of diseases (Sholikhah, 2016). One of which can be caused by abnormalities of estrogen receptor expression(Hua et al, 2018). The expression of the estrogen receptor can be a parameter for the diagnosis of breast cancer (Haque and Desai, 2019). Estrogen receptors (ER) are mediators of intracellular signaling pathways and transcription factors involved in many parts of the biological system, including cell expansion and regulating the central nervous system, mammary glands, and reproduction. Estrogen receptors consist of 2 types encoded by different genes and activated by estrogens, namely ERα and ERβ (Souza et al, 2017). ERα plays a role in tumorigenesis and the expansion of breast cancer. ERβ can directly inhibit the activity and expression of ERα (Jia et al, 2015). The most frequent and effective treatment given to breast cancer sufferers is with a selective estrogen receptor modulator (SERM)
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