In-Silico Studies of Molecular Mechanisms Responsible for Rosemary Antimicrobial, Antioxidant and Anticancerogenic Properties

Rosemary (Rosmarinus officinalis) is a perennial, evergreen herb native to the Mediterranean region. Studies suggest that phytochemicals found in rosemary can exhibit a number of pharmacological properties – most notable are its antimicrobial, antioxidant and anticancerogenic effects. These properties are generally attributed to four distinct molecules: carnosol, carnosic acid, rosmarinic acid and rosmanol. While various in-vitro and in-vivo studies report the mentioned beneficial health effects, little is known of the specific molecular mechanisms that cause them. Here, we present an inverse molecular docking approach using a novel knowledge-based docking algorithm (ProBiS-Dock), where the four compounds were docked into all (approximately 60 000 protein structures) obtained from the Protein Data Bank. We report the highest scoring matches between protein targets and the four phytochemicals, thereby offering new insight into possible mechanistic insights behind the exhibited biological activity of rosemary compounds. Moreover, the same compounds were investigated using a series of ab initio, density functional theory and semiemperical quantum-chemical calculations to determine their ability to scavenge and subsequently deactivate known carcinogens, such as urethane or aflatoxin B₁ – both commonly found in everyday human food. In addition to the study offering insights for specific phytochemicals found in rosemary our work also presents new in-silico methods and their applications that can potentially be used with any naturally occurring or synthetic molecule.

Author(s): Samo Lesnik, 

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