Study The Mechanism Of The Efficacy Of Black Cohosh

Black cohosh is a kind of genus buttercup plants in eastern North America.Triterpenoid saponins, black cohosh rhizome extract, have a variety of physiologicalactivity. GABA receptor is the most major inhibitory neurotransmitter receptors inthe central nervous system. GABA receptor is the target of a variety ofpharmaceuticals and it also associated with a variety of human mental diseases. HIVreverse transcriptase and HIV integrase are ideal targets for anti-HIV drug design. It isresearched that black cohosh rhizome extract has inhibitory effect on both kinds ofproteins. In this paper, black cohosh rhizome extract and GABAA receptor, HIVreverse transcriptase and HIV integrase were simulated to clarify its inhibitionmechanism and guide the research of new drugs. The main work includes:1) We have studied the combination ways of black cohosh rhizome extractcompounds with rat GABAA receptor, used the methods of molecular docking andmolecular dynamics simulations. At the same time, we calculated the binding freeenergy and got theligand and receptors specific combination way. The calculationresults showed that some amino acid residues play an important role when theligand and receptor combined.2) HIV reverse transcriptase and HIV integrase are docked respectively withblack cohosh rhizome extract triterpenoid saponins compounds by the moleculardocking method. It explained that the action mechanisms of anti-AIDS fortriterpenoid saponins compounds in black cohosh rhizome.3) We used the nicotinic acetylcholine receptor (nAChR) as a template to buildthe fruit flies RDL homologous pentamer model by homology modeling. The fluorideand its derivatives were docked with the model to explore the binding mode.In this paper, the action mechanisms of black cohosh rhizome extract whichused to cure menopausal symptoms and anti-AIDS were explained on a molecularlevel with the method of molecular simulation. fruit flies RDL homologous pentamer model was established to explore the combination of fluoride and its derivatives withinsect GABA receptor.