Breast cancer ranks as the second leading cause of death among women, but early screening and self-awareness can help prevent it. Hormone therapy drugs that target estrogen levels offer potential treatments. However, conventional drug discovery entails extensive, costly processes. This study presents a framework for analyzing the quantitative structure–activity relationship (QSAR) of estrogen receptor alpha inhibitors. Our approach utilizes supervised learning, integrating self-attention Transformer and molecular graph information, to predict estrogen receptor alpha inhibitors. We established five classification models for predicting these inhibitors in breast cancer. Among these models, our proposed MATH model achieved remarkable precision, recall, F1 score, and specificity, with values of 0.952, 0.972, 0.960, and 0.922, respectively, alongside an ROC AUC of 0.977. MATH exhibited robust performance, suggesting its potential to assist pharmaceutical and health researchers in identifying candidate compounds for estrogen alpha inhibitors and guiding drug discovery pathways.
Emodin (1,3,8-trihydroxy-6-methyl-9,10-anthraquinone) is an anthraquinone bioactive compound used as a lead compound because it exhibits potential anticancer properties. Structural modifications were made at the C3 position and its relationship to cytotoxic activity against the HepG2 cell line to determine the pharmacophore group of this compound. The hydroxy group at C3 emodin is converted to an ester group to produce 3-acetyl emodin. In addition, docking simulations into the cancer target protein casein kinase-2 were also carried out to predict molecular interactions. Emodin was reacted with anhydrous acetate and confirmed the product confirmation using LCMS/MS, FTIR, 1H-NMR, and 13C-NMR. Emodin and 3-acetyl emodin were tested for cytotoxicity against HepG2 cells in vitro. Cytotoxic emodin and 3-acetyl emodin tests on HepG2 cells resulted in Cytotoxic concentrations 50 (CC50) of 0.54 mM and 0.42 mM, respectively. The results showed that modifying the C3 hydroxyl group with acetyl can increase the cytotoxic effect more than emodin. This research is expected to provide information regarding the structure-activity relationship of emodin in cancer cells and the expansion of new drug applications for additional cancers.
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