{"data":{"id":"10.6084/m9.figshare.1228726","type":"dois","attributes":{"doi":"10.6084/m9.figshare.1228726","prefix":"10.6084","suffix":"m9.figshare.1228726","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Balasubramanian Suriyanarayanan","affiliation":[],"nameIdentifiers":[]},{"name":"Ramachandran Sarojini Santhosh","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"Docking analysis insights quercetin can be a non-antibiotic adjuvant by inhibiting Mmr drug efflux pump in \u003ci\u003eMycobacterium\u003c/i\u003e sp. and its homologue EmrE in \u003ci\u003eEscherichia coli\u003c/i\u003e"}],"publisher":"Taylor \u0026 Francis","container":{},"publicationYear":2014,"subjects":[{"subject":"110309 Infectious Diseases","subjectScheme":"FOR"},{"subject":"FOS: Health sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Health sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Developmental Biology"},{"subject":"Information and Computing Sciences"},{"subject":"Biological Sciences"},{"subject":"Chemistry"},{"subject":"Earth and Environmental Sciences"},{"subject":"Biotechnology"},{"subject":"Pharmacology"},{"subject":"Molecular Biology"},{"subject":"Cell Biology"},{"subject":"Microbiology"},{"subject":"FOS: Biological sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Biological sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Biochemistry"},{"subject":"Biophysics"}],"contributors":[],"dates":[{"date":"2014-11-05","dateType":"Created"},{"date":"2014-11-05","dateType":"Updated"},{"date":"2014","dateType":"Issued"}],"language":null,"types":{"ris":"DATA","bibtex":"misc","citeproc":"dataset","schemaOrg":"Dataset","resourceType":"Dataset","resourceTypeGeneral":"Dataset"},"relatedIdentifiers":[{"relationType":"IsSupplementTo","relatedIdentifier":"10.1080/07391102.2014.974211","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":["608331 Bytes"],"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":"Drug efflux pumps (EP) like Mmr in \u003ci\u003eMycobacterium\u003c/i\u003e transported drugs out of cell, a main reason for drug resistance developing in \u003ci\u003eMycobacterium tuberculosis\u003c/i\u003e. In this \u003ci\u003ein silico\u003c/i\u003e study, mainly analysed EP inhibitory potential of a plant-derived flavonoid, quercetin, through docking analysis. Mmr present in \u003ci\u003eMycobacterium smegmatis\u003c/i\u003e and \u003ci\u003eM. tuberculosis,\u003c/i\u003e and its homologue EmrE of \u003ci\u003eEscherichia coli\u003c/i\u003e was used\u003ci\u003e.\u003c/i\u003e Initially, homology modelling of EP monomers and dimers constructed from \u003ci\u003eM. smegmatis\u003c/i\u003e, \u003ci\u003eM. tuberculosis\u003c/i\u003e and \u003ci\u003eE. coli\u003c/i\u003e; the stabilities of models were analysed from Ramachandran plots prepared in PROCHECK. Docking analysis of quercetin with EP protein showed that in all three organisms, the residues for function and stability are important and quercetin had best interactions comparing to compounds such as, verapamil, reserpine, chlorpromazine, Carbonyl Cyanide m- Chloro Phenylhydrazone. Molecular dynamics and simulation studies showed that during the entire course of simulation quercetin-Mmr complex were stable. It insights quercetin can act as a non-antibiotic adjuvant for treatment of tuberculosis by bring down the efflux of drug from bacteria.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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","url":"https://tandf.figshare.com/articles/dataset/Docking_analysis_insights_quercetin_can_be_a_non_antibiotic_adjuvant_by_inhibiting_Mmr_drug_efflux_pump_in_i_Mycobacterium_i_sp_and_its_homologue_EmrE_in_i_Escherichia_coli_i_/1228726","contentUrl":null,"metadataVersion":2,"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":"2014-11-05T16:43:48.000Z","registered":"2014-11-05T16:43:49.000Z","published":"2014","updated":"2020-09-04T20:39:27.000Z"},"relationships":{"client":{"data":{"id":"figshare.ars","type":"clients"}},"provider":{"data":{"id":"otjm","type":"providers"}},"media":{"data":{"id":"10.6084/m9.figshare.1228726","type":"media"}},"references":{"data":[]},"citations":{"data":[]},"parts":{"data":[]},"partOf":{"data":[]},"versions":{"data":[]},"versionOf":{"data":[]}}}}