In Silico and Toxicological Evaluation of Crescentia Cujete Aqueous Extract: Potential Anticancer Activity Against Breast Cancer
Abstract
Majapahit plant (Crescentia cujete), commonly found in Indonesia, has not been extensively explored for its medicinal properties. Given that many cancer treatments are derived from plants, this study aimed to examine the effects of plants on cancer chemical composition of the C. cujete fruit pulp extract, identify its primary compounds, and assess its potential as an antioxidant, anticancer agent, particularly for breast cancer. An insilico approach was used to evaluate the toxicity and interactions, of the compounds with cancer biomarker proteins, in addition to an in vivo Brine Shrimp Lethality Test (BSLT) for BSLT, toxicity screening using six concentrations of the extract (100, 200, 300, 400, and 600 ppm). The extract was obtained by boiling the fruit pulp in distilled water. Compound analysis using liquid chromatography-mass spectrometry (LC-MS) identified approximately 110 compounds, with kaempferol-3-O-rhamnoside (3.29%) and hesperidin (3.19%) being the most abundant. Toxicity analysis using ProTox 3.0 revealed that kaempferol-3-O-rhamnoside exhibited toxicity to the kidney, heart, and lungs, with probabilities of 0.68, 0.82, and 0.51, respectively. Hesperidin was toxic to the kidney and lungs, with probabilities of 0.76 and 0.66. Molecular docking studies with the X-ray spectrometer BRCA1 (P38398 - BRCA1_HUMAN) and BRCA2 (P51587–BRCA2_HUMAN) proteins showed that kaempferol-3- O-rhamnoside formed stable interactions with both proteins, with binding affinities of −7.0…
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