In Silico Analysis of Bioactive Compounds from Leaves of Abrus precatorius L. (Rosary Pea) Against Breast Cancer

Introduction Breast cancer is one of the most common causes of cancer among women. Since the administration of chemotherapy drugs can cause several adverse effects, thus it leads to research on effective treatment from natural sources. Leaves of <i>Abrus precatorius</i> L., a member of the <i>Fabaceae</i> family,contain several medicinal properties. It has drawn interest as an anti-cancer agent since its leaves contain different phytochemicals that can cause apoptosis in a variety of cancer types. Methods A total of 97 compounds were identified from the ethyl acetate extract of <i>A. precatorius</i> leaves by gas chromatography/mass spectrometry (GC/MS) analysis. Of those, eight compounds were selected based on the percentage area above 2. Cheminformatics software such as Molinspiration (Molinspiration Cheminformatics free web services, Slovensky Grob, Slovakia) was used to predict the molecular properties and bioactivity. PASS software (NCSS LLC, Kaysville, Utah, United States) was used to predict the scores of anticancer properties such as antioxidant, anti-inflammatory, immunosuppressant, antineoplastic, and cytoprotective. Osiris Property Explorer software was used to determine pharmacokinetic profile and toxicity prediction, and molecular docking was performed to determine the binding affinity towards the receptors. Results Out of eight compounds, one was selected based on the scores of the above software, then docking studies were done by using AutoDock Vina 4.2.6 (Center for Computational Structural Biology, La Jolla, California, United States). The results were compared with the reference compound, 5-fluorouracil, and 1,4-dimethyl-4 pentenyl acetate was identified as the most promising active compound found in this study. It shows better binding affinity towards the progesterone receptor (-6.0) when compared to the reference compound. Conclusion Based on the results, it has been proved that 1,4-dimethyl-4 pentenyl acetate may be used as an alternative for the management of breast cancer.