Molecular Docking of Volatile Oily Constituents of Chinese Herbal Medicine Asari Radix et Rhizoma and CYP1A2 Enzyme / 中国实验方剂学杂志

Objective::To study the mechanisms of action of four volatile oil components (safrole, myristicin, methyleugenol and asarone) and the reactive metabolites of safrole and myristicin with CYP1A2. Method::The inhibitory effects of the volatile oil components of Asari Radix et Rhizoma on the human liver microsomal enzymes CYP1A2, CYP2D6, CYP2E1, CYP3A4 and CYP2C19 were screened by the " Cocktail" probe substrate method. The ability of the volatile oil components and intermediates in binding to CYP1A2 enzyme was studied by means of semi-flexible molecular docking. Result::The screening results showed that the components had a strong inhibitory effect on CYP1A2.Molecular docking scores were 3.048 7 kcal·mol-1 (safrole), 6.016 4 kcal·mol-1 (myristicin), 16.969 2 kcal·mol-1 (methyleugenol), 16.013 8 kcal·mol-1 (asarone), 23.923 3 kcal·mol-1 (safrole reactive metabolites) and 25.594 3 kcal·mol-1 (myristicin reactive metabolites). Conclusion::Molecular docking results indicate that safrole metabolic intermediate and myristicin metabolic intermediate have the strongest ability in binding to CYP1A2 enzyme. This study further confirms that safrole and myristicin are the mechanism-based inhibitors of CYP1A2 enzyme, which is consistent with the results of previous IC50-shift and glutathione capture experiments.

Effects of Caffeic Acid, Myristicin and Rosemarinic Acid on the Gene Expression and Production of Airway MUC5AC Mucin

Perilla frutescens was empirically used for controlling airway inflammatory diseases in folk medicine. We investigated whether caffeic acid, myristicin and rosemarinic acid derived from Perilla frutescens significantly affect the gene expression and production of mucin from airway epithelial cells. Confluent NCI-H292 cells were pretreated with caffeic acid, myristicin or rosemarinic acid for 30 min and then stimulated with phorbol 12-myristate 13-acetate (PMA) for 24 h. The MUC5AC mucin gene expression and production were measured by reverse transcription - polymerase chain reaction (RT-PCR) and enzyme-linked immunosorbent assay (ELISA), respectively. Additionally, we examined whether caffeic acid, myristicin or rosemarinic acid affects MUC5AC mucin production indued by epidermal growth factor (EGF) and tumor necrosis factor-α (TNF-α), the other two stimulators of production of airway mucin. The results were as follows: (1) Caffeic acid, myristicin and rosemarinic acid inhibited the gene expression and production of MUC5AC mucin induced by PMA from NCI-H292 cells, respectively; (2) Among the three compounds derived from Perilla frutescens, only rosemarinic acid inhibited the production of MUC5AC mucin induced by EGF or TNF-α, the other two stimulators of production of airway mucin. These results suggest that rosemarinic acid derived from Perilla frutescens can regulate the production and gene expression of mucin, by directly acting on airway epithelial cells and, at least in part, explains the traditional use of Perilla frutescens as remedies for diverse inflammatory pulmonary diseases.

Antibacterial activity of the Piper aduncum oil and dillapiole, its main constituent, against multidrug-resistant strains / Actividad antibacteriana del aceite de Piper aduncum y dillapiole, su componente principal, frente a cepas resistentes a múltiples fármacos

The study aimed to evaluate the bactericidal activity of oil essential and dillapiole from P. aduncum against standard and multidrug-resistant strains of Staphylococcus spp. The oil showed antimicrobial action against these strains, but better results were obtained for the standards strains of S. epidermidis and S. aureus, with MIC of 250 and 500 ug/mL, respectively. Dillapiolle was less effective than the oil against the same standard and multi-drug resistant strains (MIC =1000 ug/mL). However, when dillapiolle was tested in combination with myristicin, another component of the oil, it increased its bactericidal activity and showed a synergistic action...

El objetivo del estudio fue evaluar la actividad bactericida de los aceites esenciales y dillapiole de P. aduncum contra cepas estándar y multirresistentes de Staphylococcus spp. El aceite mostró acción antimicrobiana frente a estas cepas, pero se obtuvo mejores resultados para las cepas de S. epidermidis y S. aureus, con MIC de 250 y 500 ug/ml, respectivamente. Dillapiolle fue menos eficaz que el aceite contra cepas estándar y multirresistentes (MIC = 1000 ug/ml). Sin embargo, cuando dillapiolle fue probado en combinación con la miristicina, otro componente del aceite, que aumentó su actividad bactericida y mostró una acción sinérgica...