{"data":{"id":"10.6084/m9.figshare.c.2086199","type":"dois","attributes":{"doi":"10.6084/m9.figshare.c.2086199","prefix":"10.6084","suffix":"m9.figshare.c.2086199","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Ou, Tiantong","givenName":"Tiantong","familyName":"Ou","affiliation":[],"nameIdentifiers":[]},{"name":"Hou, Xumin","givenName":"Xumin","familyName":"Hou","affiliation":[],"nameIdentifiers":[]},{"name":"Guan, Shaofeng","givenName":"Shaofeng","familyName":"Guan","affiliation":[],"nameIdentifiers":[]},{"name":"Dai, Jinjie","givenName":"Jinjie","familyName":"Dai","affiliation":[],"nameIdentifiers":[]},{"name":"Han, Wenzheng","givenName":"Wenzheng","familyName":"Han","affiliation":[],"nameIdentifiers":[]},{"name":"Li, Ruogu","givenName":"Ruogu","familyName":"Li","affiliation":[],"nameIdentifiers":[]},{"name":"Wang, Wenxia","givenName":"Wenxia","familyName":"Wang","affiliation":[],"nameIdentifiers":[]},{"name":"Qu, Xinkai","givenName":"Xinkai","familyName":"Qu","affiliation":[],"nameIdentifiers":[]},{"name":"Zhang, Min","givenName":"Min","familyName":"Zhang","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"Targeting AMPK signalling pathway with natural medicines for atherosclerosis therapy: an integration of \u003ci\u003ein silico\u003c/i\u003e screening and \u003ci\u003ein vitro\u003c/i\u003e assay"}],"publisher":"Taylor \u0026 Francis","container":{},"publicationYear":2015,"subjects":[{"subject":"Biochemistry"},{"subject":"Cell Biology"},{"subject":"Pharmacology"},{"subject":"Biotechnology"},{"subject":"Chemical Sciences not elsewhere classified"},{"subject":"Biological Sciences not elsewhere classified"},{"subject":"Information Systems not elsewhere classified"},{"subject":"Cancer"},{"subject":"Infectious Diseases"},{"subject":"FOS: Health sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Plant Biology"},{"subject":"FOS: Biological sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"}],"contributors":[],"dates":[{"date":"2015-12-05","dateType":"Created"},{"date":"2019-08-19","dateType":"Updated"},{"date":"2015","dateType":"Issued"}],"language":null,"types":{"ris":"GEN","bibtex":"misc","citeproc":"article","schemaOrg":"Collection","resourceType":"Collection","resourceTypeGeneral":"Collection"},"relatedIdentifiers":[],"relatedItems":[],"sizes":[],"formats":[],"version":null,"rightsList":[{"rights":"Creative Commons Attribution 4.0 International","rightsUri":"https://creativecommons.org/licenses/by/4.0/legalcode","schemeUri":"https://spdx.org/licenses/","rightsIdentifier":"cc-by-4.0","rightsIdentifierScheme":"SPDX"}],"descriptions":[{"description":"An integration of virtual screening and kinase assay was reported to identify AMPK kinase inhibitors from various natural medicines.The activation of AMP-activated protein kinase (AMPK) signalling pathway plays a central role in the pathologic progression of atherosclerosis (AS). Targeting the AMPK is thus considered as a potential therapeutics to attenuate AS. Here, we report the establishment of a synthetic pipeline that integrates \u003ci\u003ein silico\u003c/i\u003e virtual screening and \u003ci\u003ein vitro\u003c/i\u003e kinase assay to discover new lead compounds of AMPK inhibitors. The screening is performed against a large-size pool of structurally diverse natural products, from which a number of compounds are inferred as promising candidates, and few of them are further tested \u003ci\u003ein vitro\u003c/i\u003e by using a standard kinase assay protocol to determine their inhibitory potency against AMPK. With this scheme we successfully identify five potent AMPK inhibitors with IC\u003csub\u003e50\u003c/sub\u003e values at micromolar level. We also examine the structural basis and molecular mechanism of nonbonded interaction network across the modelled complex interface of AMPK kinase domain with a newly identified natural medicine.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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","url":"https://tandf.figshare.com/collections/Targeting_AMPK_signalling_pathway_with_natural_medicines_for_atherosclerosis_therapy_an_integration_of_i_in_silico_i_screening_and_i_in_vitro_i_assay/2086199","contentUrl":null,"metadataVersion":3,"schemaVersion":"http://datacite.org/schema/kernel-4","source":"mds","isActive":true,"state":"findable","reason":null,"viewCount":0,"viewsOverTime":[],"downloadCount":0,"downloadsOverTime":[],"referenceCount":0,"citationCount":0,"citationsOverTime":[],"partCount":0,"partOfCount":0,"versionCount":0,"versionOfCount":0,"created":"2015-12-05T18:00:27.000Z","registered":"2015-12-05T18:00:28.000Z","published":"2015","updated":"2024-03-21T09:18:45.000Z"},"relationships":{"client":{"data":{"id":"figshare.ars","type":"clients"}},"provider":{"data":{"id":"otjm","type":"providers"}},"media":{"data":{"id":"10.6084/m9.figshare.c.2086199","type":"media"}},"references":{"data":[]},"citations":{"data":[]},"parts":{"data":[]},"partOf":{"data":[]},"versions":{"data":[]},"versionOf":{"data":[]}}}}