Introduction The novel coronavirus pneumonia that broke out in 2019 has become a global epidemic. According to the diagnosis and treatment plan issued in China and the existing clinical data, Shufeng Jiedu (SFJD) Capsule can be effectively used in the treatment of COVID-19 patients. This study aimed to explore its mechanism of action by network pharmacology and molecular docking technology. Methods The Chinese Medicine System Pharmacology Analysis Platform (TCMSP), a Bioinformatics Analysis Tool for Molecular mechANism of Traditional Chinese Medicine (BATMAN-TCM), the Encyclopedia of Traditional Chinese Medicine (ETCM) and related literature records were used to search the composition and main active compounds of SFJD, and to screen out the targets of drug components. Disease-associated genes were obtained by the Human Gene Database (GeneCards), the Human Online Mendelian Inheritance Platform (OMIM) and the DisGeNET database, and the co-targeted genes/proteins as targets of both SFJD and COVID-19 were selected by the Comparative Toxicogenomics Database (CTD). Co-targeted genes/proteins were analyzed by STRING, the Database for Annotation, Visualization and Integrated Discovery (DAVID) and Reactome for proteins to protein interaction (PPI), pathway and GO (gene ontology) enrichment, and predicted by AutoDock for their high-precision docking simulation. In addition, the therapeutic effect for SFJD treatment on COVID-19 was validated by the Chinese medicine anti-novel coronavirus pneumonia drug effect prediction and analysis platform (TCMCOVID). Results Screening resulted in 163 compounds and 463 targeted genes. The PPI core network contains 76 co-targeted proteins. The Reactome pathways were enriched in signaling by interleukins, immune system, etc. Finally, 6 key proteins of TNF, IL-10, IL-2, IL-6, STAT1 and CCL2 were selected and successfully docked with 4 active ingredients of quercetin, luteolin, wogonin and kaempferol. Conclusion SFJD may play a role in the prevention and treatment of COVID-19 through multiple active compounds acting on multiple targets and then multiple pathways.
Response surface methodology (RSM) and Box- Behnken design (BBD) based on one-way experiments were used to optimize the extraction parameters of the lateral root polysaccharides of Aconitum carmichaelii. The extracted polysaccharides were named as refined fucose polysaccharide. The optimal conditions included a water to raw material ratio of 43, an extraction time of 2 h, and an extraction temperature of 90°C. The shape of RFP was shown by infrared spectroscopy (IR) and scanning electron microscopy (SEM) analysis. The monosaccharide composition and molecular weight of RFP was determined by high-performance liquid chromatography (HPLC). Furthermore, RFP exhibited moderate antioxidant activity by analyzing the scavenging rates of 2,2-diphenyl-1-picrylhydrazyl radical, superoxide anion radical, hydroxyl radical, and ABTS + radical. RFP exerted cytoprotective effects against hydrogen peroxide (H2O2)-induced injury in the rat renal tubular epithelial cell line rat renal tubular epithelial cells (NRK-52E) and inhibited apoptosis. In addition, researches found that RFP could alleviate cisplatin-induced acute kidney injury in mice by enhancing the levels of glutathione (GSH) and glutathione peroxidase-4 (GPX-4), decreasing the levels of malondialdehyde (MDA) and 4-hydroxynonenal (4-HNE), reducing lipid peroxidation, and thus inhibiting ferroptosis. In conclusion, this study provides a good strategy for obtaining bioactive polysaccharides from Fuzi.
Bile‐processed Coptidis Rhizoma (DL) is a unique processed product of Coptidis Rhizoma in traditional Chinese medicines, it's commonly used in the treatment of type 2 diabetes (T2DM) or non‐alcoholic fatty liver disease (NAFLD) by folk Chinese physicians, but information about its active components and mechanism of action are still lacking. Network pharmacology combined with a molecular docking approach was used to screen for possible mechanisms to predict DL for treating NAFLD in T2DM. Validation of the effects of DL on key protein‐related effects such as anti‐inflammatory, antioxidant and insulin resistance inhibition through pharmacological assays. 32 components in DL were identified and 558 target targets were obtained. A total of 6165 targets related to T2DM, 5306 targets related to NAFLD were intersected with the component targets to obtain 329 common targets. PPI network analysis showed that 55 targets may be key targets for DL treatment of NAFLD inT2DM. Molecular docking showed that the components were well bound to the protein. The therapeutic effects of DL through anti‐oxidation, anti‐inflammation and alleviation of insulin resistance were validated based on animal studies. This study provides a solid basis and scientific rationale for the mechanism of DL and its application in the treatment of NAFLD in T2DM and other related diseases.
Chuanhuang Qingre capsule (CHQR) is composed of Andrographis paniculata and solidago virgaurea, mainly used for treating acute respiratory infection, acute tonsillitis and acute pharyngitis. However, the mechanism of CHQR in treating pharyngitis is still unclear. In this study, UHPLC-Q-Orbitrap HRMS technology was used to identify the chemical constituents in CHQR. Network pharmacology combined with a molecular docking approach was used to screen for possible mechanisms to predict CHQR for treating acute pharyngitis. Finally, a rat model of acute pharyngitis was used to confirm the mechanism of CHQR in treating acute pharyngitis.The results showed that UHPLC-Q-Orbitrap HRMS identified 68 compounds. Network analysis showed that TP53, AKT1, TNF, IL6 and EGFR were the key targets. The results of molecular docking showed reasonable binding force. The experimental results showed that CHQR could reduce inflammatory cell infiltration and improve pharyngitis symptoms in rats with acute pharyngitis. Elisa results showed that the levels of PGE2, IL-1β, TNF-α and IL-6 in serum decreased. It is suggested that CHQR can prevent and treat acute pharyngitis, mainly by inhibiting the TNF pathway and reducing of inflammatory cytokines levels, which can provide scientific references for clinical research.
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