{"id":"https://openalex.org/W1971702324","doi":"https://doi.org/10.1007/s10822-014-9737-z","title":"Reinforcing the membrane-mediated mechanism of action of the anti-tuberculosis candidate drug thioridazine with molecular simulations","display_name":"Reinforcing the membrane-mediated mechanism of action of the anti-tuberculosis candidate drug thioridazine with molecular simulations","publication_year":2014,"publication_date":"2014-02-01","ids":{"openalex":"https://openalex.org/W1971702324","doi":"https://doi.org/10.1007/s10822-014-9737-z","mag":"1971702324","pmid":"https://pubmed.ncbi.nlm.nih.gov/24577873"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-014-9737-z","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-014-9737-z","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5030524633","display_name":"Wojciech Kope\u0107","orcid":"https://orcid.org/0000-0001-8801-9563"},"institutions":[{"id":"https://openalex.org/I177969490","display_name":"University of Southern Denmark","ror":"https://ror.org/03yrrjy16","country_code":"DK","type":"education","lineage":["https://openalex.org/I177969490"]}],"countries":["DK"],"is_corresponding":true,"raw_author_name":"Wojciech Kopec","raw_affiliation_strings":["MEMPHYS - Center for Biomembrane Physics, University of Southern Denmark, Campusvej 55, 5230, Odense M, Denmark","[University of Southern Denmark]"],"affiliations":[{"raw_affiliation_string":"MEMPHYS - Center for Biomembrane Physics, University of Southern Denmark, Campusvej 55, 5230, Odense M, Denmark","institution_ids":["https://openalex.org/I177969490"]},{"raw_affiliation_string":"[University of Southern Denmark]","institution_ids":["https://openalex.org/I177969490"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5079782164","display_name":"Himanshu Khandelia","orcid":"https://orcid.org/0000-0001-9913-6394"},"institutions":[{"id":"https://openalex.org/I177969490","display_name":"University of Southern Denmark","ror":"https://ror.org/03yrrjy16","country_code":"DK","type":"education","lineage":["https://openalex.org/I177969490"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Himanshu Khandelia","raw_affiliation_strings":["MEMPHYS - Center for Biomembrane Physics, University of Southern Denmark, Campusvej 55, 5230, Odense M, Denmark","[University of Southern Denmark]"],"affiliations":[{"raw_affiliation_string":"MEMPHYS - Center for Biomembrane Physics, University of Southern Denmark, Campusvej 55, 5230, Odense M, Denmark","institution_ids":["https://openalex.org/I177969490"]},{"raw_affiliation_string":"[University of Southern Denmark]","institution_ids":["https://openalex.org/I177969490"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5030524633"],"corresponding_institution_ids":["https://openalex.org/I177969490"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":1.1373,"has_fulltext":false,"cited_by_count":16,"citation_normalized_percentile":{"value":0.76455321,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"28","issue":"2","first_page":"123","last_page":"134"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13454","display_name":"Phenothiazines and Benzothiazines Synthesis and Activities","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T13454","display_name":"Phenothiazines and Benzothiazines Synthesis and Activities","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T12318","display_name":"Quinazolinone synthesis and applications","score":0.9983000159263611,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10274","display_name":"Synthesis and biological activity","score":0.9970999956130981,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/thioridazine","display_name":"Thioridazine","score":0.8493184447288513},{"id":"https://openalex.org/keywords/mechanism-of-action","display_name":"Mechanism of action","score":0.6791477203369141},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.59629887342453},{"id":"https://openalex.org/keywords/drug-action","display_name":"Drug action","score":0.5792651176452637},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.5659850239753723},{"id":"https://openalex.org/keywords/mechanism","display_name":"Mechanism (biology)","score":0.5405702590942383},{"id":"https://openalex.org/keywords/action","display_name":"Action (physics)","score":0.4912192225456238},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.36483216285705566},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3371540904045105},{"id":"https://openalex.org/keywords/chlorpromazine","display_name":"Chlorpromazine","score":0.10628312826156616},{"id":"https://openalex.org/keywords/in-vitro","display_name":"In vitro","score":0.07934451103210449},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.07885584235191345},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.07442131638526917}],"concepts":[{"id":"https://openalex.org/C2780688371","wikidata":"https://www.wikidata.org/wiki/Q58375","display_name":"Thioridazine","level":3,"score":0.8493184447288513},{"id":"https://openalex.org/C2776120743","wikidata":"https://www.wikidata.org/wiki/Q3271540","display_name":"Mechanism of action","level":3,"score":0.6791477203369141},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.59629887342453},{"id":"https://openalex.org/C86380466","wikidata":"https://www.wikidata.org/wiki/Q5308872","display_name":"Drug action","level":3,"score":0.5792651176452637},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.5659850239753723},{"id":"https://openalex.org/C89611455","wikidata":"https://www.wikidata.org/wiki/Q6804646","display_name":"Mechanism (biology)","level":2,"score":0.5405702590942383},{"id":"https://openalex.org/C2780791683","wikidata":"https://www.wikidata.org/wiki/Q846785","display_name":"Action (physics)","level":2,"score":0.4912192225456238},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.36483216285705566},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3371540904045105},{"id":"https://openalex.org/C2778775820","wikidata":"https://www.wikidata.org/wiki/Q407972","display_name":"Chlorpromazine","level":2,"score":0.10628312826156616},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.07934451103210449},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.07885584235191345},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.07442131638526917},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008051","descriptor_name":"Lipid Bilayers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008051","descriptor_name":"Lipid Bilayers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008051","descriptor_name":"Lipid Bilayers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013881","descriptor_name":"Thioridazine","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D013881","descriptor_name":"Thioridazine","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D013881","descriptor_name":"Thioridazine","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D013881","descriptor_name":"Thioridazine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013881","descriptor_name":"Thioridazine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013881","descriptor_name":"Thioridazine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1007/s10822-014-9737-z","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-014-9737-z","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:24577873","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24577873","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of computer-aided molecular design","raw_type":null},{"id":"pmh:oai:sdu.dk:openaire_cris_publications/62fb5d7a-7283-4e2c-9b0e-8046cf94cf10","is_oa":false,"landing_page_url":"https://portal.findresearcher.sdu.dk/da/publications/62fb5d7a-7283-4e2c-9b0e-8046cf94cf10","pdf_url":null,"source":{"id":"https://openalex.org/S4306400423","display_name":"University of Southern Denmark Research Portal (University of Southern Denmark)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I177969490","host_organization_name":"University of Southern Denmark","host_organization_lineage":["https://openalex.org/I177969490"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Kopec, W & Khandelia, H 2014, 'Reinforcing the membrane-mediated mechanism of action of the anti-tuberculosis candidate drug thioridazine with molecular simulations', Journal of Computer-Aided Molecular Design, vol. 28, no. 2, pp. 123-134. https://doi.org/10.1007/s10822-014-9737-z","raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.8700000047683716,"id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320320943","display_name":"Danmarks Grundforskningsfond","ror":"https://ror.org/00znyv691"},{"id":"https://openalex.org/F4320327918","display_name":"H. Lundbeck A/S","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":75,"referenced_works":["https://openalex.org/W138722081","https://openalex.org/W1491824558","https://openalex.org/W1581438400","https://openalex.org/W1630797546","https://openalex.org/W1970578051","https://openalex.org/W1971166125","https://openalex.org/W1973311484","https://openalex.org/W1973754724","https://openalex.org/W1979291608","https://openalex.org/W1982001674","https://openalex.org/W1986665610","https://openalex.org/W1994077226","https://openalex.org/W1995911371","https://openalex.org/W1997041762","https://openalex.org/W2001925288","https://openalex.org/W2002004665","https://openalex.org/W2005209160","https://openalex.org/W2005638969","https://openalex.org/W2006122360","https://openalex.org/W2009627426","https://openalex.org/W2010265988","https://openalex.org/W2011361419","https://openalex.org/W2017525235","https://openalex.org/W2017965509","https://openalex.org/W2020158264","https://openalex.org/W2020835297","https://openalex.org/W2025100870","https://openalex.org/W2028294447","https://openalex.org/W2028802393","https://openalex.org/W2029667189","https://openalex.org/W2031543706","https://openalex.org/W2034877078","https://openalex.org/W2035266068","https://openalex.org/W2035687084","https://openalex.org/W2038546265","https://openalex.org/W2040891889","https://openalex.org/W2042834223","https://openalex.org/W2044217732","https://openalex.org/W2050668495","https://openalex.org/W2051936176","https://openalex.org/W2052224896","https://openalex.org/W2052394986","https://openalex.org/W2053805880","https://openalex.org/W2054465749","https://openalex.org/W2059013803","https://openalex.org/W2065900797","https://openalex.org/W2067174909","https://openalex.org/W2068351024","https://openalex.org/W2069863445","https://openalex.org/W2074729965","https://openalex.org/W2078995260","https://openalex.org/W2080227665","https://openalex.org/W2081260116","https://openalex.org/W2083406539","https://openalex.org/W2084165707","https://openalex.org/W2085930246","https://openalex.org/W2093562749","https://openalex.org/W2094070095","https://openalex.org/W2099133435","https://openalex.org/W2122171540","https://openalex.org/W2123768693","https://openalex.org/W2125872855","https://openalex.org/W2127910299","https://openalex.org/W2131690702","https://openalex.org/W2135736895","https://openalex.org/W2136319664","https://openalex.org/W2141682747","https://openalex.org/W2142528678","https://openalex.org/W2150104848","https://openalex.org/W2162907973","https://openalex.org/W2164158787","https://openalex.org/W2164440923","https://openalex.org/W2328947117","https://openalex.org/W2412661936","https://openalex.org/W2461509748"],"related_works":["https://openalex.org/W4399154145","https://openalex.org/W1782647748","https://openalex.org/W4254948725","https://openalex.org/W2596011850","https://openalex.org/W4285170202","https://openalex.org/W2497992324","https://openalex.org/W4289443666","https://openalex.org/W2770752843","https://openalex.org/W2141845144","https://openalex.org/W2412806641"],"abstract_inverted_index":null,"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":2}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}