A New Practice: Study on the Molecular Mechanism of Traditional Chinese Medicine by Computational Pharmacology Methods: Part 2: Pharmacodynamic Modeling and Distribution on Ligand-Target Space of Effective Components

In order to understand the molecular mechanism of Tongguan capsule (TGC), a Traditional Chinese Medicine (TCM) for coronary heart disease (CHD), computational approaches of pharmacodynamic modeling were introduced to predict the interaction between drugs and targets about cardiovascular system. Firstly, we employed a molecular docking protocol to study the interaction of natural compounds from TGC and 13 receptors related with CHD, and screened out the potential effective components. Then the distribution of the effective components on ligand-target space was traced out, and two drug-target networks were developed to decipher the multiple components and multiple targets mechanism of TGC. Most importantly, the forecasting results of computational approaches were agreeable with some pharmacological and clinical experiments. The results showed that computational pharmacology can be an efficacious approach for the modern research of TCM in the future.Chemistry, MedicinalSCI(E)0ARTICLE101009-1014