Study On Absorption Ingredients Of Huoxiang Zhengqi Pill And Its Computational Pharmacological Studies On Functional Dyspepsia

Objects: The present research is focusing on absorption ingredients of HuoxiangZhengqi Pill and its computational pharmacological studies on Functional Dyspepsia,to predict its active ingredients, primary targets and action mechanism.Methods:1. Structures of613compounds contained in the ten herbs of HuoxiangZhengqi were built up and predict ADME properties using Discovery Studio to.HPLC chromatographs of components or constituents of Huoxiang Zhengqi drop pillswere established while the rat everted gut sac models combined with HPLC/LC-MSwere employed in preliminary identification of ingredients absorbed in gastrointestine.According to the results of software prediction combining with identification ofstandard substances, simplified rat in vivo pharmacokinetic models were establishedto further confirm the absorption ingredients.2. Information on drugs and targetenzymes regarding functional dyspepsia (FD) related was retrieved. Clusteringanalysis of molecules and current-using drugs by Discovery Studio,at the same timemolecule docking was simulated by Libdock in order to predict binding energy whenbinding the above compounds to targets,consequently pharmacodynamic evaluationof anti-functional dyspepsia effect was provided.Results:1. Seven compounds were identified by comparing to standard substancesadopting the combination methods of computational virtual screening and Rat in vivo&in vitro experiment. Seven unknown compounds were deducte to be verified.2. Innetwork pharmacological research,23compounds were found to be possible majoranti-dyspepsia active constituents,all of which complied with the empirical rules ofdrug-like propriety,17of thembore great similarity with drug molecules.Proteinsinteracting with those active compounds and mechanisms were predicted,which couldlay a foundation for quality standard establishment.Conclusions: Five of the absorption ingredients have been approved in virtualscreening, which were the most possible anti-dyspepsia molecules in futureverification.While,magnolol,honokioland liquiritin are standard substances in officialquality control. This consistency verified the rationality of network pharmacologymethods, which is beneficial to searching for possible active compounds.