Thinking and primary practice on discovery of pharmacodynamic material basis of Chinese materia medica assisted by virtual screening method / 中草药

ABSTRACT

Given in-depth study on the numerous chemical constituents from commonly used Chinese materia medica (CMM) whose pharmacodynamic material basis have not been completely clear yet, the tested virtual screening method has been used to reveal the pharmacodynamic material basis. It would be an unimaginable thing to experimentally evaluate the activity of every compound on all interrelated biomacromolecule targets one by one. In this study, the attempt of applying high-throughput virtual screening method to discover the therapeutically effective components, which represented corresponding active components in the given CMM, was developed. For the Chinese herb Sang (Morus alba) including Mori Folium, Mori Fructus, Mori Ramulus, and Mori Cortex, a molecular library consisted of their 510 known chemical components was docked with four target models related to antidiabetic and diuretic activity using Molegro software, respectively. It was shown that the numbers of components with theoretical activity on α-glucosidase and carbonic anhydrase XII were far more than those on insulin receptor and mineralocorticoid receptor, and some components were observed to display potent theoretical activity on multiple targets. Besides, the forecast of activity of some components aiming at α-glucosidase was found to be supported by literature experimental data. On the basis of these results, we deduced that the antidiabetic and diuretic activity of Sang could be mainly due to the effects on α-glucosidase and carbonic anhydrase XII, rather than those on insulin receptor and mineralocorticoid receptor. Virtual screening method should help us to build a new open mind for clarifying CMM pharmacodynamic material basis.