Anticancer Potential of Citrus Limon-Derived Purified Phytochemicals Using Their Implication in Progesterone and Estrogen Receptor-Dependent Breast Cancer

Breast cancer one of the most common global health issues is influenced significantly by estrogen and progesterone signaling, with treatments often centered on endocrine-based regimens that include progesterone and estrogen modulators. Historically, a wide range of illnesses and ailments have been treated with medicinal herbs. The Rutaceae family’s Citrus limon contains a plethora of therapeutically valuable phytoconstituents: sugar, polyphenols, pectin, polysaccharides, and monoterpenes. Citrus peels exhibit a wide range of biological activities like antiviral, antibacterial, antifungal, anticancer, and antidiabetic most valuable ones. The current study was conducted to investigate the anticancer potential of phytoconstituents from Citrus limon against the breast cancer target proteins ERa (estrogen receptor alpha) and PR (progesterone receptor) using the technique of molecular docking after purification of phytochemicals. Drug likeliness was predicted using SwissADME while Molinspiration and PASS servers were used to estimate the bioactivity and anticancer activity of phytochemicals, respectively. Among seven phytoconstituents analyzed, humulene demonstrated the highest binding energy (−13.749 kcal/mol) against the targets of breast cancer. Phytochemicals complied with all ADME criteria and were verified as novel therapeutic agents. Humulene and valencene have the potential to treat breast cancer. Received: 19 July 2024 | Revised: 5 November 2024 | Accepted: 30 January 2025 Conflicts of Interest The authors declare that they have no conflicts of interest to this work. Data Availability Statement The data that support this work are available upon reasonable request to the corresponding author. Author Contribution Statement Asad Nawaz: Methodology, Writing – review & editing. Sadia Falak: Resources, Supervision, Project administration. Muhammad Saqlain: Formal analysis, Writing – review & editing. Mazhar Abbas: Conceptualization, Methodology, Resources, Data curation, Supervision, Project administration. Waqas Haider: Methodology, Software, Investigation, Writing – original draft, Visualization. Maha Gul Zafar: Validation, Writing – original draft, Writing – review & editing. Marium Nadeem: Validation, Writing – review & editing. Ayesha Farooq: Writing – original draft, Writing – review & editing.