Rosemary as a Potential Source of Natural Antioxidants and Anticancer Agents: A Molecular Docking Study

• Published in: Plants (Basel) 2023-12, Vol.13 (1), p.89
• Main Authors: Bouammali, Haytham, Zraibi, Linda, Ziani, Imane, Merzouki, Mohammed, Bourassi, Lamiae, Fraj, Elmehdi, Challioui, Allal, Azzaoui, Khalil, Sabbahi, Rachid, Hammouti, Belkheir, Jodeh, Shehdeh, Hassiba, Maryam, Touzani, Rachid
• Format: Article
• Language: English
• Subjects: AKT protein; Angiogenesis; Anticancer properties; Antimitotic agents; Antineoplastic agents; Antioxidants; Antitumor activity; Antitumor agents; Apoptosis; Autophagy; Cancer; Cancer therapies; Care and treatment; carnosic acid; Caspase; Cell activation; Cell cycle; Cell death; Cell proliferation; cell signaling; DNA damage; Epigenetic inheritance; Epigenetics; Genetic aspects; Health aspects; Kinases; Medical research; Membrane potential; Metabolites; Molecular docking; Molecular interactions; Morocco; Natural products; Natural resources; Oxidative stress; Physiological aspects; Plant metabolites; Polyphenols; proliferation; Protein kinases; Proteins; Review; Rosemary; Rosmarinic acid; Secondary metabolites; Transcription activation
• ISSN: 2223-7747; 2223-7747
• DOI: 10.3390/plants13010089

L. compounds, especially its main polyphenolic compounds, (CA) and ), 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 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.