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. 2024 Aug 26;16(8):e67808.
doi: 10.7759/cureus.67808. eCollection 2024 Aug.

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

Harishkumar Baskaran  1 , Thirumal Margesan  1 , Kamaraj Raju  2
Affiliations

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

Harishkumar Baskaran et al. Cureus. .

Abstract

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 Abrus precatorius L., a member of the Fabaceae 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 A. precatorius 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.

Keywords: 4-dimethyl-4 pentenyl acetate; abrus precatorius; breast cancer; her 2 receptors; molecular docking; molinspiration; osiris; pass software; progesterone receptor.

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Conflict of interest statement

Human subjects: All authors have confirmed that this study did not involve human participants or tissue. Animal subjects: All authors have confirmed that this study did not involve animal subjects or tissue. Conflicts of interest: In compliance with the ICMJE uniform disclosure form, all authors declare the following: Payment/services info: All authors have declared that no financial support was received from any organization for the submitted work. Financial relationships: All authors have declared that they have no financial relationships at present or within the previous three years with any organizations that might have an interest in the submitted work. Other relationships: All authors have declared that there are no other relationships or activities that could appear to have influenced the submitted work.

Figures

Figure 1
Figure 1. GC/MS chromatogram of ethyl acetate extract of Abrus precatorius leaves
GC: gas chromatography; MS: mass spectrometry
Figure 2
Figure 2. 1E3K, three-dimensional structure of protein ligand complex (1,4-dimethyl-4-pententyl acetate)
Figure 3
Figure 3. 1E3K, two-dimensional interaction (1,4-dimethyl-4-pententyl acetate)
Figure 4
Figure 4. 1E3K, three-dimensional structure of protein ligand complex (5-fluorouracil)
Figure 5
Figure 5. 1E3K, two-dimensional interaction (5-fluorouracil)
See this image and copyright information in PMC

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