Kunpeng Yao, Huzhi Cai, Yating Wang, Shuo Cheng, Qili Liu, Daoping Zhang, Qingyang Chen, Xinyu Chen
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811
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2072
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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, FcεRI 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.
Palabras Clave: Xiexin capsule. Dyslipidemia. Bioinformatics. Molecular mechanism.
Simone Raimondi De Souza , Gláucia Maria Moraes De Oliveira , Ronir Raggio Luiz , Glorimar Rosa
Lourdes Barbosa-Cortés , Miguel Ángel Villasís-Keever , Irene Montalvo-Valverde , Alejandra Aguilar-Kitsu , Karina Díaz de León-Félix , Eos Eunice Gómez-López , Jessie Nallely Zurita-Cruz
María Virginia Avena Álvarez , Diego Nicolás Messina , Carla Corte , Jessica Anabella Mussi Stoizik , Aldana Saez , Paola Boarelli , Rafael Pérez Elizalde
Salesa Barja , Catalina Le Roy , Cecilia Sepúlveda , Maria Luisa Guzmán , Marithza Olivarez , María José Figueroa
Miguel Ángel Villasís-Keever , Jessie Nallely Zurita-Cruz , Aly Sugei Barradas-Vázquez , Lourdes Barbosa-Cortés , Claudia del Carmen Zepeda-Martínez , Gabriela Alegría-Torres , Marianne González-Estévez , Juan Manuel Domínguez-Salgado
Shanshan Chen , Yuanye Ma , Haojie Li , Hui Lang , Yongchun Li , Jie Wu , Min Zhou , Yingxin He , Yuan Liu , Erfeng Guo
Miguel Ángel Villasís-Keever , Jessie Nallely Zurita-Cruz , Juana Serret-Montoya , Lourdes Barbosa-Cortés , Claudia del Carmen Zepeda-Martínez , Gabriela Alegría-Torres , Aly Sugei Barradas-Vázquez , Sara Alonso-Flores , Carolina Hernández-Hernández , Leticia Manuel-Apolinar , Leticia Damasio-Santana , Juan Manuel Domínguez-Salgado
Ana M.ª Lago Sampedro , Eva García-Escobar
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