Chemical Composition of Various Nepeta cataria Plant Organs’ Methanol Extracts Associated with In Vivo Hepatoprotective and Antigenotoxic Features as well as Molecular Modeling Investigations

This report summarizes the chemical composition analysis of Nepeta cataria L. flower, leaf, and stem methanol extracts (FME, LME, SME, respectively) as well as their hepatoprotective and antigenotoxic features in vivo and in silico. Herein, Wistar rat liver intoxication with CCl4 resulted in the generation of trichloromethyl and trichloromethylperoxy radicals, causing lipid peroxidation within the hepatocyte membranes (viz. hepatotoxicity), as well as the subsequent formation of aberrant rDNA adducts and consequent double-strand break (namely genotoxicity). Examined FME, LME, and SME administered orally to Wistar rats before the injection of CCl4 exerted the most notable pharmacological properties in the concentrations of 200, 100, and 50 mg/kg of body weight, respectively. Thus, the extracts’ hepatoprotective features were determined by monitoring the catalytic activities of enzymes and the concentrations of reactive oxidative species, modulating the liver redox status. Furthermore, the necrosis of hepatocytes was assessed by means of catalytic activities of liver toxicity markers. The extracts’ antigenotoxic features were quantified using the comet assay. Distinct pharmacological property features may be attributed to quercitrin (8406.31 μg/g), chlorogenic acid (1647.32 μg/g), and quinic acid (536.11 μg/g), found within the FME, rosmarinic acid (1056.14 μg/g), and chlorogenic acid (648.52 μg/g), occurring within the LME, and chlorogenic acid (1408.43 μg/g), the most abundant in SME. Hence, the plant’s secondary metabolites were individually administered similar to extracts, upon which their pharmacology in vivo was elucidated in silico by means of the structure-based studies within rat catalase, as a redox marker, and rat topoisomerase IIα, an enzyme catalyzing the rat DNA double-strand break. Conclusively, the examined N. cataria extracts in specified concentrations could be used in clinical therapy for the prevention of toxin-induced liver diseases.