| ObjectiveTo optimize the empirical formula for remedying IBS-modulated TongXieYao formula consisting of Atractylodes macrocephala, Paeonia lactiflora, Citrus reticulate, Saposhnikovia divaricate, Dolichos lablab, Crataegus pinnatifida, Prunus mume, Citrus aurantium, Coptis chinensis, Perilla frutescens, Pogostemon cablin, Aucklandia lappa via network technique. Offer a new thought for drug research and development of the transformation from natural medicine formula to effective ingredient formula.MethordsClearing the mechanism of visceral hypersensitivity of IBS from literature and searching the related target enzyme. Integrating modern pharmacological research of the 12 herbs of the formula through literature review, downloading compound information of the herbs from database on the basis of computer chemistry, and making molecular docking with target protein.ResultsCollecting 775 chemical compounds of the 12 herbs. There are 86 molecules docking with target proteins scoring functions are more than 6 and mainly acting on 4 target proteins-iNOS, PGES, TNF-α, IL-2. There are 14 molecules acting on at least two of the four target proteins and the molecules are the compounds of nine herbs, namely Citrus reticulate, Citrus aurantium, Crataegus pinnatifida, Aucklandia lappa, Coptis chinensis, Dolichos lablab, Prunus mume, Perilla frutescens, Paeonia lactiflora. Speculate the nine herbs have anti-inflammatory and antiallergic actions.ConclusionThis study optimize the formula from the aspects of anti-inflammation and anti-allergy, discuss the pharmacophore of Chinese herbal compound from the molecular level, explore a new way for researching formula. |
