PMID- 35227068 OWN - NLM STAT- MEDLINE DCOM- 20220627 LR - 20220627 IS - 1699-5198 (Electronic) IS - 0212-1611 (Linking) VI - 39 IP - 3 DP - 2022 Jun 24 TI - Potential molecular mechanism of the Xiexin capsule in the intervention of dyslipidemia based on bioinformatics and molecular docking. PG - 569-579 LID - 10.20960/nh.03918 [doi] AB - Objective: bioinformatic methods and molecular docking technology were used to predict the active components, targets, and related biological pathways of the Xiexin capsule in the intervention for dyslipidemia, exploring its mechanism. Methods: the active components and targets of the Xiexin capsule were screened by the TCMSP (Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform )database. Genecards (The Human Gene Database), OMIM (Online Mendelian Inheritance in Man), PharmGkb (Pharmacogenomics Knowledge Base database), TTD (Therapeutic Target Database), and Drugbank platforms were used to search the disease targets of dyslipidemia. The Cytoscape 3.8.0 software was used to construct the 'component-target' network diagram, and the STRING (functional protein association networks) platform was used to analyze protein-protein interaction (PPI). Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomics (KEGG) enrichment analyses were performed by R language data packets to predict the mechanism of action. The AutoDockVina and PyMol software were used to dock the key active components in the Xiexin capsule and the core proteins in PPI. Results: a total of 66 effective components were screened, involving 114 targets; 87 key active compounds were screened from the 'drug-component-target' diagram. The PPI network mainly involved core proteins such as PTGS2 (prostaglandin-endoperoxide synthase 2), PTGS1 (prostaglandin-endoperoxide synthase 1), and HSP90AA1 (heat shock protein 90 alpha family class A member 1). GO and KEGG enrichment analysis results of common targets mainly involved hormone-mediated signaling pathway, steroid hormone response, lipid transport and metabolism, regulation of cholesterol storage, cyclooxygenase pathway, and other biological pathways, as well asMM PPAR (peroxisome proliferators-activated receptor) signaling pathway, IL-17 (interleukin 17) signaling pathway, PI3K-Akt (protein kinase b) signaling pathway, FcepsilonRI signaling pathway, and other related pathways. Molecular docking verification showed that quercetin had the best binding with the core target protein HSP90AA1, and HSP90AA1 was the target protein with the best binding activity for the key chemical components in Xiexin capsules. Conclusion: the main chemical components in the Xiexin capsules may participate in the regulation of PPAR and other signaling pathways by regulating key genes such as ESR1 (estrogen receptor 1), MAPK14 (mitogen-activated protein kinase 14), and HSP90AA1, to exert the pharmacological effect of the intervention on dyslipidemia. FAU - Yao, Kunpeng AU - Yao K AD - Hunan University of Chinese Medicine. FAU - Cai, Huzhi AU - Cai H AD - The First Affiliated Hospital. Hunan University of Chinese Medicine. FAU - Wang, Yating AU - Wang Y AD - School of Chinese Medicine. Beijing University of Chinese Medicine. FAU - Cheng, Shuo AU - Cheng S AD - School of Chinese Medicine. Beijing University of Chinese Medicine. FAU - Liu, Qili AU - Liu Q AD - Hunan University of Chinese Medicine. FAU - Zhang, Daoping AU - Zhang D AD - Hunan University of Chinese Medicine. FAU - Chen, Qingyang AU - Chen Q AD - The First Affiliated Hospital. Hunan University of Chinese Medicine. FAU - Chen, Xinyu AU - Chen X AD - Hunan University of Chinese Medicine. The First Affiliated Hospital. Hunan University of Chinese Medicine. LA - eng PT - Journal Article TT - Potential molecular mechanism of the Xiexin capsule in the intervention of dyslipidemia based on bioinformatics and molecular docking. PL - Spain TA - Nutr Hosp JT - Nutricion hospitalaria JID - 9100365 RN - 0 (Capsules) RN - 0 (Drugs, Chinese Herbal) RN - 0 (Hormones) RN - 0 (Peroxisome Proliferator-Activated Receptors) RN - EC 1.14.99.1 (Prostaglandin-Endoperoxide Synthases) SB - IM MH - Capsules MH - Computational Biology/methods MH - *Drugs, Chinese Herbal/chemistry/pharmacology MH - *Dyslipidemias/drug therapy MH - Hormones MH - Humans MH - Medicine, Chinese Traditional MH - Molecular Docking Simulation MH - Peroxisome Proliferator-Activated Receptors MH - Phosphatidylinositol 3-Kinases MH - Prostaglandin-Endoperoxide Synthases OTO - NOTNLM OT - Capsula Xiexin. Dislipidemia. Bioinformatica. Mecanismo molecular. EDAT- 2022/03/02 06:00 MHDA- 2022/06/28 06:00 CRDT- 2022/03/01 05:41 PHST- 2022/03/02 06:00 [pubmed] PHST- 2022/06/28 06:00 [medline] PHST- 2022/03/01 05:41 [entrez] AID - 10.20960/nh.03918 [doi] PST - ppublish SO - Nutr Hosp. 2022 Jun 24;39(3):569-579. doi: 10.20960/nh.03918.