Network pharmacological study of antitussive and expectorant effective of Jiegeng Decotion / 中草药

ABSTRACT

Objective: To investigate the molecular mechanism and potential active components of Jiegeng Decotion (JD) with the antitussive and expectorant effects. Methods: Target proteins related with phlegm and cough were selected through mining literature and retrieving in DrugBank and TTD database, and the main active components and potential target proteins from JD were computed and analyzed by DOVIS 2.0 and Cytoscape 3.0 to build a molecular-protein regulatory network. Results: A total of 38 target proteins and 472 small molecules were initially screened based on the pathological mechanism which is related with phlegm and cough. Molecular docking results showed that 78 molecules (five from Platycodi Radix and 73 from Glycyrrhizae Radix et Rhizoma, and their structural characteristics analysis were in accordance with the “rules of generic drugs”) were found in JD with higher docking score (Score ≥ 7) of target protein. According to the results of molecular docking, 128 molecular-target protein data pairs with high docking scores (Score ≥ 7) were selected, and then 26 major active components of JD (saponins and flavonoids, etc.) and 13 target proteins were identified by using Network analyzer. Conclusion: The active components of JD could regulate over-inflammatory response on the respiratory tract, improve the lung function, inhibit the over-expression of mucin, and reduce the reaction of the stimulation on cough center through acting on the main target proteins (TLR4, MMP9, IKK2, etc), thereby achieving the antitussive and expectorant effects.