article · Plants
Rosemary contains major polyphenolic compounds, carnosic acid and rosmarinic acid, which influence multiple aspects of cancer biology and oxidative stress. Carnosic acid promotes cancer cell death by elevating intracellular reactive oxygen species, suppressing the protein kinase AKT, activating autophagy-related genes, and disrupting mitochondrial membrane potential. Rosmarinic acid contributes to antitumor activity by activating caspases, halting cell cycle progression, directing epigenetic regulation, protecting against oxidative DNA damage, and interfering with tumour angiogenesis. Computational molecular docking analyses were conducted to investigate how these two compounds interact with S100A8, a protein associated with cancer and inflammation, using three different three-dimensional structural models. Both plant metabolites demonstrated distinct binding intensities within the protein target active sites, with the exception of carnosic acid, which did not bind to the 1MR8 protein structure.
Cancer and chronic inflammation remain difficult conditions to treat effectively. Identifying how common, plant-derived antioxidants interact with biological targets at a molecular level helps researchers understand their medicinal properties. By mapping how rosemary compounds bind to the inflammatory protein S100A8, this work clarifies the direct mechanisms through which natural metabolites might interfere with tumour progression.
This work represents very early-stage computational research. The binding data could be useful to pharmaceutical researchers and nutraceutical developers screening natural scaffolds for S100A8 inhibition in oncology or inflammatory disease programmes. Substantial wet-lab testing, including in vitro assays and subsequent in vivo animal studies, is necessary before any therapeutic formulation or commercial health product can be derived from these findings.
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Rosmarinus officinalis L. compounds, especially its main polyphenolic compounds, carnosic acid (CA) and rosmarinic acid (RA), influence various facets of cancer biology, making them valuable assets in the ongoing fight against cancer. These two secondary metabolites exhibit formidable antioxidant properties that are a pivotal contributor against the development of cancer. Their antitumor effect has been related to diverse mechanisms. In the case of CA, it has the capacity to induce cell death of cancer cells through the rise in ROS levels within the cells, the inhibition of protein kinase AKT, the activation of autophagy-related genes (ATG) and the disrupt mitochondrial membrane potential. Regarding RA, its antitumor actions encompass apoptosis induction through caspase activation, the inhibition of cell proliferation by interrupting cell cycle progression and epigenetic regulation, antioxidative stress-induced DNA damage, and interference with angiogenesis to curtail tumor growth. To understand the molecular interaction between rosemary compounds (CA and RA) and a protein that is involved in cancer and inflammation, S100A8, we have performed a series of molecular docking analyses using the available three-dimensional structures (PDBID: 1IRJ, 1MR8, and 4GGF). The ligands showed different binding intensities in the active sites with the protein target molecules, except for CA with the 1MR8 protein.
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DOI: 10.3390/plants13010089
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