Virtual screen of effective AChE inhibitory constituents from Glycyrrhizae Radix et Rhizoma based on pharmacophore and molecular docking / 中国中药杂志

This research is to predict anti-Alzheimer's disease active constituents on the target of acetylcholinesterase(AChE) from Glycyrrhizae Radix et Rhizoma with the help of pharmacophore and molecular docking. AChE ligand-based pharmacophore model was set up and the molecular library of the constituents from Glycyrrhizae Radix et Rhizoma were established by collecting literature. Then the constituents from Glycyrrhizae Radix et Rhizoma were screen for the potential AChE inhibitory potency in silico through matching with the best pharmacophore model. The flexible docking was used to evaluate the interactions between compounds screened from pharmacophore model and AChE protein(PDB ID:4 EY7). The interactions were expressed including but not limited to CDOCKER interaction energy, hydrogen bonds and non-bonding interactions. The molecular library of Glycyrrhizae Radix et Rhizoma contains 44 chemical constituents. As for the pharmacophore model, six kinds of potential AChE inhibitory constituents from Glycyrrhizae Radix et Rhizoma were considered to be the promising compounds according to the results of searching 3 D database of pharmacophore model. The molecular docking was possessed and the interaction patterns were given to show the detail interactions. The compounds screening from the pharmacophore model were consistent with the existing studies to some degree, indicating that the virtual screen protocols of AChE inhibitory constituents from Glycyrrhizae Radix et Rhizoma based on pharmacophore and molecular docking was reliable.

Network Pharmacology of Polygalae Radix and Gastrodiae Rhizoma in Treating Epilepsy / 中国实验方剂学杂志

Objective:To construct a "drug-target-pathway" network of Polygalae Radix and Gastrodiae Rhizoma in treating epilepsy, in order to explore the "multi-component, multi-target, multi-pathway" mechanism of the two kinds of traditional Chinese medicines. Method:According to the reverse pharmacophore matching method, potential targets of Polygalae Radix and Gastrodiae Rhizoma were predicted. Biological information annotation databases were used to analyze the molecular function and biological process of the action targets. Cytoscape 3.2.1 software was used to construct the "ingredient-core, target-pathway" network of Polygalae Radix and Gastrodiae Rhizoma for the treatment of epilepsy. Result:The 14 major constituents from Polygalae Radix exhibited interactions with 105 potential targets, and the 12 compounds from Gastrodiae Rhizoma showed interactions with 109 potential targets, involving several cancer signaling pathways, neuroactive ligand-receptor interaction and mitogen-activated protein kinase(MAPK) biological process played roles in the treatment of epilepsy. Conclusion:According to the screening for the potential targets relating to epilepsy and the evidences obtaining from docking study, we demonstrated that constituents from Polygalae Radix and Gastrodiae Rhizoma could play an anticonvulsant role by mediating the levels of monoamine substances. The conclusion is close to literatures published online to a certain degree, suggesting the accuracy of the study on the effect of Polygalae Radix and Gastrodiae Rhizoma in treating epilepsy according to the network pharmacology.

Chemical constituents, biological activities and quality control of plants from genus Pyrola / 中国中药杂志

Plants from the genus Pyrola are widely distributed in North Temperate zone. The quinones, phenol glycosides, terpenoids, flavonoids and volatile oil compounds have been identified from these plants. The in vivo and in vitro studies have shown that the genus Pyrola plants exhibit a wide range of pharmacological properties, including antioxidant, antitumor, antibacterial, anti-ischemia and anti-inflammatory activities. Based on analysis of the literature of the genus Pyrola plant, this review summarized the research on chemical constituents, pharmacology and quality control in recent years which can provide evidences for further investigation on the genus Pyrola plants.