ABSTRACT
Traditional Chinese medicine (TCM) network pharmacology and molecular docking technology were applied to explore the mechanism of anti-coronavirus pneumonia (coronavirus disease 2019, COVID-19) of Qingfei Paidu decoction. The Chinese Pharmacopoeia (2015 edition) and Traditional Chinese Medicine Systems Pharmacology (TCMSP), OMIM (Online Mendelian Inheritance in Man), GeneCard, STRING, and others online databases are used for building a series of network, and selecting the core target and analyzing the signal pathway. Finally, we make molecular docking predictions for the important compounds. The results showed that the Qingfei Paidu decoction compound-pneumonia target network contained 292 compounds and 214 corresponding targets, and the core targets involved AKT1 (AKT serine/threonine kinase 1), IL6 (interleukin 6), MAPK8 (mitogen-activated protein kinase 8), MAPK1 (mitogen-activated protein kinase 1), and JUN (jun proto-oncogene). GO (Gene Ontology) function enrichment analysis yielded 858 GO entries, and KEGG (Kyoto Encyclopedia of Genes and Genomes) enrichment screening yielded 122 related pathways, including hypoxia inducible factor-1 (HIF-1) and Toll-like receptor (TLRs) signaling pathways related to pneumonia, as well as T-cell receptor (TCR) signaling pathway related to lung injury protection. The molecular docking results showed that some core compounds of the Chinese herbal medicine of Qingfei Paidu decoction have a certain degree of affinity for 2019-novel coronavirus (2019-nCoV) main protease (3C-like protease, 3CLpro) and angiotensin-converting enzyme 2 (ACE2). In this paper, we preliminarily explored the potential therapeutic mechanism for Qingfei Paidu decoction to against COVID-19 and predicted the active ingredients. We hope that the results will help to the further study on the active ingredients and mechanism of Qingfei Paidu decoction to COVID-19.
ABSTRACT
Objective: To establish a ultra high performance liquid chromatography tandem mass spectrometry(UPLC-MS/ MS)method for the simultaneous determination of hesperidin, chlorogenic acid, ferulic acid, palmatine hydrochloride, jatrorrhizine, berberine hydrochloride, coptisine, synephrine, alantolactone and isoalantolactone in Shalian Hewei capsules. Methods: An acqui ty UPLC BEH C 18(2.1 mm×50 mm, 1.7 μm)column was used. The gradient mobile phase consisted of acetonitrile and 0.1% formic ac id. Mass data acquisition was performed with multiple reaction monitoring(MRM). Results : Excellent linear calibration curves were obtained for the ten components in the relevant concentration ranges(r=0.9991-0.9997). The precisions(RSD)for the ten compo nents were between 0.3% and 1.8%. The mean recoveries of the ten components were in the range of 91.5%-101.9%, with the RSD values of 1.1-5.1%. The contents of the ten components in 3 batches of samples were 5804.0-5825.6, 127.8-129.0, 26.6-27.0, 841.8-846.4, 439.6-443.2, 2797.2-2859.8, 776.8-800.2, 164.0-164.4, 1945.6-1952.8, and 2561.2-2578.0 μg/g, respectively. Conclusion: The compounds determined by this method are representative components in the compound preparation of Shalian He wei capsules, which could be used for quality and production process control of Shalian Hewei capsules.