Abstract
Purpose: To study the mechanism involved in the anti-cholecystitis effect the Tibetan medicine “Dida”, using network pharmacology-integrated molecular docking simulationsMethods: In this investigation, the bioactive compounds of Dida were collected, network pharmacology methods to predict their targets, and networks were constructed through GO and KEGG pathway analyses. The potential binding between the bioactive compounds and the targets were demonstrated using molecular docking simulations.Results: A total of 12 bioactive compounds and 50 key targets of Dida were identified. Two networks, namely, protein-protein interaction (PPI) network of cholecystitis targets, and compound-target-pathway network, were established. Network analysis showed that 10 targets (GAPDH, AKT1, CASP3, EGFR, TNF, MAPK3, MAPK1, HSP90AA1, STAT3, and BCL2L1) may be the therapeutic targets of Dida in cholecystitis. Analysis of the KEGG pathway indicated that the anti-cholecystitis effect of Dida may its regulation of a few crucial pathways, such as apoptosis, as well as toll-like receptor, T cell receptor, NOD-like receptor, and MAPK signaling pathways. Furthermore, molecular docking simulation revealed that CASP3, CAPDH, HSP90AA1, MAPK3, MAPK1, and STAT3 had well-characterized interactions with the corresponding compounds.Conclusion: The mechanism underlying the anti-cholecystitis effect of Dida was successfully predicted and verified using a combination of network pharmacology and molecular docking simulation. This provides a firm basis for the experimental verification of the use of Dida in the treatment of cholecystitis, and enhances its rational application in clinical medication.
 Keywords: Tibetan medicine, Dida, Cholecystitis, Mechanism of effect, Network pharmacology, Molecular docking simulation
Highlights
Cholecystitis, a common disease of the digestive system, often causes severe inflammation of the gallbladder and serious health problems [1]
In addition to these 10 compounds, 2 compounds with low oral bioavailability (OB) were classified as bioactive components and they have been shown to be effective in the treatment of cholecystitis through extensive experiments [14]
The determination of the key targets and the analysis of protein-protein interaction (PPI) network involves the following three steps: In the first step, 463 potential targets were obtained through the prediction of 12 active compounds using the Swiss Target Prediction platform; Secondly, 387 cholecystitis-related targets were retrieved from GeneCards, CTD, and OMIM databases; 50 targets closely related to the prevention and treatment of cholecystitis were obtained by accurately mapping the potential targets obtained in the previous two steps (Table 2)
Summary
Cholecystitis, a common disease of the digestive system, often causes severe inflammation of the gallbladder and serious health problems [1]. Based on clinical manifestation and clinical course, cholecystitis may be acute or chronic, with cholelithiasis as one of the most common disease and drug, and it has been widely used in research on the mechanism of Tibetan medicine [12]. Molecular docking is a method of matching a ligand (drug) to a target molecule (receptor) by producing various components in different directions. The binding capacity between the ligand and the receptor is expressed as docking score, and a large negative docking score equates to a good direction of fit [13]. The molecular mechanism underlying the use of the Tibetan medicine Dida in the treatment of cholecystitis was analyzed and predicted via the combination of network pharmacology method and molecular docking simulation.
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