Studies on Antibacterial QSAR of Diterpene Quinones from Sclvic Przewalskii Maxim

摘要

The antibacierial (staphylococcus aureus) activities of 23 diterpene quinones from the Salvia przewalskii Maxim, the artificial synthesis ones and that of the metabolism in pigs were examined in an effort to study the quantitative structure activity relationship with the Free-Wilson method. With the application of the multipiy regression, the Free-Wilson pattern was established by the dummy (indicator) variable of the structural fragments or substituents. The results showed: (1) The diketone moiety played the fundamental role in antibacterial activities, ortho-quinones was higher active than para-quinones. (2) The single bond existed between the C15 and the C16 at D-ring led to higher activity. (3) The saturation at the A-ring led to higher activity. (4) The components adjacent to nitrogen substituents at C15 led to higher activity. (5)The hydroxylation or dehydrogenation at A-ring led to less activity. The research results can provide the theoretical basis for developing a new antibacterial drug from the Salvia diterpene quinones.