Abstract
Breast cancer is a diverse female malignancy; its classification is based on clinical evidence and pathological elucidation. Large public drug screening data databases combined with transcriptome measures have helped develop predictive computational models. Breast cancer is frequent among women worldwide. Several genes increase breast cancer risk. The Mammalian Target of Rapamycin (popularly known as mTOR) is a risk factor mutated in numerous breast carcinoma types. This has caught the scientific community’s focus, which is attempting to generate creative, potent, and bio-available ligands for future anti-cancer treatments to establish a practical therapeutic approach. mTOR is a protein kinase involved in cell proliferation, survival, metabolism, and immune response. Activating mTOR promotes cancer growth and spread. To generate a bioavailable and effective mTOR inhibitor, we used computer-aided drug design to study chromones and flavonoids, two naturally occurring chemicals with many biological activities. We used Curcuma longaderived tiny nano-molecules, which can be coated using liposomes to target mTOR to prevent breast cancer growth. The significant interactions of Curcumin were anticipated using molecular docking. It had the highest binding affinity at -12.26 kcal/mol. 100 nanoseconds of molecular dynamic modelling confirmed Curcumin and mTOR receptor interaction. Liposomes are a form of medicine carrier. To improve healthcare, more liposome-like nanostructures are being made. Nanostructures’ interactions with living creatures are being studied. Half-life, tissue accumulation, and toxicity have been studied. Future medication distribution may use nanocarriers having a liposome-like form, enabling targeted nano-delivery. Curcumin’s interaction with the active site increased the complex’s structural stability during its expansion. Our results may help future investigations of Curcumin’s efficacy as a possible lead treatment targeting mTOR receptors in breast cancer. Using Curcumin as a potential anti-cancer drug with lipid-coated nano-particles allows for tailored administration.
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The datasets used and/or analyzed during the current study are available from the corresponding author upon reasonable request.
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The author is grateful to the Deanship of Scientific Research at King Khalid University for supporting this study through the Large Research Group Project, under grant number RGP 2/100/43.
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All authors contributed to the study conception and design. Material preparation, data collection, and analysis were performed by Ali H. Alamri, Sandip Debnath, and Arabinda Ghosh. The first draft of the manuscript was written by Taha Alqahtani, Ali Alqahtani, and Saad Ali Alshehri, and all authors commented on previous versions of the manuscript. All authors read and approved the final manuscript.
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Alamri, A.H., Debnath, S., Alqahtani, T. et al. Enhancing plant-derived smart nano inhibitor in targeting mammalian target of rapamycin (mTOR) in breast cancer using Curcuma longa-derived compound curcumin. Environ Sci Pollut Res (2023). https://doi.org/10.1007/s11356-023-25375-0
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DOI: https://doi.org/10.1007/s11356-023-25375-0