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

Abstract

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.

Rosmarinic Acid Present in Lepechinia floribunda and Lepechinia meyenii as a Potent Inhibitor of the Adenylyl Cyclase gNC1 from Giardia lamblia

“…Although there is not a proportional relationship between the quantities of compound 3 present in each extract and their activity (see Table 2 ), this finding would explain the highest effectiveness exerted by L. floribunda . Compound 3 is a hydroxycinnamic acid highly distributed in numerous species [ 43 , 44 ], many of which are used in foodstuffs [ 45 ] or possess medicinal and cosmetic value [ 43 , 46 , 47 ], such as Salvia rosmarinus (homotypic synonym, Rosmarinus officinalis ), Melissa officinalis , Origanum spp., Salvia officinalis and others [ 43 , 44 , 48 ]. Among the botanical families containing compound 3 , Lamiaceae is the most prominent, with abundant yields of this compound [ 49 ].…”

“…This activity might be attributed, at least in part, to the presence of rosmarinic acid (3). From a pharmacological point of view, compound 3 has been described as a noticeable antioxidant agent [46], an effect attributed to the presence of the catechol moiety [51,61], which also plays a key role in its interaction with gNC1. In addition, compound 3 shows anticancer, anti-inflammatory, antiviral, antibacterial, neuroprotective and hepatoprotective properties, among other benefits [43,46,62].…”

Investigation into the Phytochemical Composition, Antioxidant Properties, and In-Vitro Anti-Diabetic Efficacy of Ulva lactuca Extracts

“…Specifically, the structures utilized were “Structure of Human Pancreatic Alpha-Amylase in Complex with the Carbohydrate Inhibitor Acarbose” (PDBID: 1B2Y) with an X-ray diffraction resolution of 3.20 Å and “Crystal Structure of Human Lysosomal Acid-Alpha-Glucosidase, GAA, in Complex with Acarbose” (PDBID: 5NN8) with an X-ray diffraction resolution of 2.45 Å ( Figure 5 ). The preparation of these protein structures involved the utilization of the Protein Preparation Wizard (Schrodinger 2021-2) [ 110 ]. During this process, ligand and water atoms were removed, and non-polar hydrogens were consolidated.…”