{"id":"https://openalex.org/W2005197499","doi":"https://doi.org/10.1021/ci400660e","title":"A Cooperative Mechanism of Clotrimazoles in P450 Revealed by the Dissociation Picture of Clotrimazole from P450","display_name":"A Cooperative Mechanism of Clotrimazoles in P450 Revealed by the Dissociation Picture of Clotrimazole from P450","publication_year":2014,"publication_date":"2014-03-11","ids":{"openalex":"https://openalex.org/W2005197499","doi":"https://doi.org/10.1021/ci400660e","mag":"2005197499","pmid":"https://pubmed.ncbi.nlm.nih.gov/24611729"},"language":"en","primary_location":{"id":"doi:10.1021/ci400660e","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400660e","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","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/A5100784748","display_name":"Mian Wang","orcid":"https://orcid.org/0000-0003-1680-7813"},"institutions":[{"id":"https://openalex.org/I150807315","display_name":"Guangxi University","ror":"https://ror.org/02c9qn167","country_code":"CN","type":"education","lineage":["https://openalex.org/I150807315"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Mian Wang","raw_affiliation_strings":["College\rof Life Science and Technology, Guangxi University, Nanning 530004, China","School\rof Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China","School#R#of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College\rof Life Science and Technology, Guangxi University, Nanning 530004, China","institution_ids":["https://openalex.org/I150807315"]},{"raw_affiliation_string":"School\rof Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China","institution_ids":["https://openalex.org/I150807315"]},{"raw_affiliation_string":"School#R#of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China","institution_ids":["https://openalex.org/I150807315"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016139627","display_name":"Marc Baaden","orcid":"https://orcid.org/0000-0001-6472-0486"},"institutions":[{"id":"https://openalex.org/I39804081","display_name":"Sorbonne Universit\u00e9","ror":"https://ror.org/02en5vm52","country_code":"FR","type":"education","lineage":["https://openalex.org/I39804081"]},{"id":"https://openalex.org/I4210094297","display_name":"Laboratoire de Biochimie Th\u00e9orique","ror":"https://ror.org/00nvjgv40","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I204730241","https://openalex.org/I4210094297","https://openalex.org/I4210128300"]},{"id":"https://openalex.org/I4210107423","display_name":"Institut de Biologie Physico-Chimique","ror":"https://ror.org/01na0pb61","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4210096427","https://openalex.org/I4210107423"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Marc Baaden","raw_affiliation_strings":["Institut de Biologie Physico-Chimique, Laboratoire\rde Biochimie Th\u00e9orique, Centre National\rde la Recherche Scientifique Unit\u00e9 Propre de Recherche 9080, 13, rue Pierre et Marie Curie, F-75005 Paris, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut de Biologie Physico-Chimique, Laboratoire\rde Biochimie Th\u00e9orique, Centre National\rde la Recherche Scientifique Unit\u00e9 Propre de Recherche 9080, 13, rue Pierre et Marie Curie, F-75005 Paris, France","institution_ids":["https://openalex.org/I4210107423","https://openalex.org/I4210094297","https://openalex.org/I39804081"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101615049","display_name":"Jianyi Wang","orcid":"https://orcid.org/0000-0003-3917-8327"},"institutions":[{"id":"https://openalex.org/I150807315","display_name":"Guangxi University","ror":"https://ror.org/02c9qn167","country_code":"CN","type":"education","lineage":["https://openalex.org/I150807315"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Jianyi Wang","raw_affiliation_strings":["School\rof Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School\rof Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China","institution_ids":["https://openalex.org/I150807315"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5102009580","display_name":"Zhiqun Liang","orcid":"https://orcid.org/0000-0001-5750-8751"},"institutions":[{"id":"https://openalex.org/I150807315","display_name":"Guangxi University","ror":"https://ror.org/02c9qn167","country_code":"CN","type":"education","lineage":["https://openalex.org/I150807315"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Zhiqun Liang","raw_affiliation_strings":["College\rof Life Science and Technology, Guangxi University, Nanning 530004, China","College#R#of Life Science and Technology, Guangxi University, Nanning 530004, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College\rof Life Science and Technology, Guangxi University, Nanning 530004, China","institution_ids":["https://openalex.org/I150807315"]},{"raw_affiliation_string":"College#R#of Life Science and Technology, Guangxi University, Nanning 530004, China","institution_ids":["https://openalex.org/I150807315"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5101615049","https://openalex.org/A5102009580"],"corresponding_institution_ids":["https://openalex.org/I150807315"],"apc_list":null,"apc_paid":null,"fwci":0.2984,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.59921897,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"54","issue":"4","first_page":"1218","last_page":"1225"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10570","display_name":"Drug Transport and Resistance Mechanisms","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T10570","display_name":"Drug Transport and Resistance Mechanisms","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9994000196456909,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10526","display_name":"HIV/AIDS drug development and treatment","score":0.9927999973297119,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/clotrimazole","display_name":"Clotrimazole","score":0.719762921333313},{"id":"https://openalex.org/keywords/dissociation","display_name":"Dissociation (chemistry)","score":0.7192775011062622},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6165557503700256},{"id":"https://openalex.org/keywords/stacking","display_name":"Stacking","score":0.5656396746635437},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.5619029998779297},{"id":"https://openalex.org/keywords/heme","display_name":"Heme","score":0.5470874309539795},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.4525446593761444},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.3888849914073944},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.2148340940475464},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.179601788520813},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.1661893129348755},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.12165340781211853}],"concepts":[{"id":"https://openalex.org/C2780628323","wikidata":"https://www.wikidata.org/wiki/Q413546","display_name":"Clotrimazole","level":3,"score":0.719762921333313},{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.7192775011062622},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6165557503700256},{"id":"https://openalex.org/C33347731","wikidata":"https://www.wikidata.org/wiki/Q285210","display_name":"Stacking","level":2,"score":0.5656396746635437},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.5619029998779297},{"id":"https://openalex.org/C2776217839","wikidata":"https://www.wikidata.org/wiki/Q189621","display_name":"Heme","level":3,"score":0.5470874309539795},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4525446593761444},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.3888849914073944},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.2148340940475464},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.179601788520813},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.1661893129348755},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.12165340781211853},{"id":"https://openalex.org/C2779548794","wikidata":"https://www.wikidata.org/wiki/Q578726","display_name":"Antifungal","level":2,"score":0.0},{"id":"https://openalex.org/C89423630","wikidata":"https://www.wikidata.org/wiki/Q7193","display_name":"Microbiology","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D003022","descriptor_name":"Clotrimazole","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003022","descriptor_name":"Clotrimazole","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003022","descriptor_name":"Clotrimazole","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D025341","descriptor_name":"Principal Component Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D025341","descriptor_name":"Principal Component Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D025341","descriptor_name":"Principal Component Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci400660e","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400660e","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:24611729","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24611729","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 chemical information and modeling","raw_type":null},{"id":"pmh:oai:HAL:hal-01084632v1","is_oa":false,"landing_page_url":"https://hal.science/hal-01084632","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling, 2014, pp.1218-25. ⟨10.1021/ci400660e⟩","raw_type":"Journal articles"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":38,"referenced_works":["https://openalex.org/W1714751522","https://openalex.org/W1968231103","https://openalex.org/W1973782065","https://openalex.org/W1975580333","https://openalex.org/W1975619291","https://openalex.org/W1976582335","https://openalex.org/W1982736602","https://openalex.org/W1987542967","https://openalex.org/W1992475241","https://openalex.org/W2012603856","https://openalex.org/W2014397762","https://openalex.org/W2022059841","https://openalex.org/W2026117122","https://openalex.org/W2034931397","https://openalex.org/W2035687084","https://openalex.org/W2036262319","https://openalex.org/W2037788435","https://openalex.org/W2057477511","https://openalex.org/W2060849434","https://openalex.org/W2067077178","https://openalex.org/W2068007832","https://openalex.org/W2075903510","https://openalex.org/W2077621515","https://openalex.org/W2081362488","https://openalex.org/W2081693079","https://openalex.org/W2096125044","https://openalex.org/W2105201265","https://openalex.org/W2128572087","https://openalex.org/W2130983257","https://openalex.org/W2132589721","https://openalex.org/W2142034214","https://openalex.org/W2159367911","https://openalex.org/W2160544821","https://openalex.org/W2162936939","https://openalex.org/W2164877979","https://openalex.org/W2171268876","https://openalex.org/W2325718923","https://openalex.org/W4256367673"],"related_works":["https://openalex.org/W2075158930","https://openalex.org/W2035953140","https://openalex.org/W2039981472","https://openalex.org/W2415665331","https://openalex.org/W2010481135","https://openalex.org/W3107606624","https://openalex.org/W76196220","https://openalex.org/W3217065098","https://openalex.org/W132198825","https://openalex.org/W1979837115"],"abstract_inverted_index":{"The":[0,129],"dissociation":[1,110],"processes":[2],"of":[3,21,103,111,131],"clotrimazole":[4],"(CLT)":[5],"in":[6,23,100],"several":[7],"models":[8],"are":[9],"comparatively":[10],"investigated":[11],"by":[12,127,142],"molecular":[13],"dynamics":[14],"simulations":[15],"to":[16,66,74,88,135],"explore":[17],"the":[18,33,44,51,63,77,82,92,101,109,122,137],"cooperative":[19,98],"mechanism":[20],"clotrimazoles":[22],"P450.":[24,106],"Our":[25],"results":[26],"suggest":[27],"that":[28],"when":[29],"P450":[30],"only":[31],"accommodates":[32],"active":[34],"CLT":[35,68,94],"(CLT1),":[36],"CLT1":[37,70,104,112,132],"continually":[38],"diffuses":[39],"away":[40],"from":[41],"heme,":[42,75],"and":[43,50,59,76,81,119,147],"partial":[45,78],"BC":[46,79],"loop":[47,54,80,85],"(residues":[48,55],"73-88)":[49],"extended":[52,83],"FG":[53,84],"173-186)":[56],"first":[57,113],"close":[58,73,87],"then":[60,120],"open.":[61],"When":[62],"enzyme":[64],"binds":[65],"two":[67],"molecules,":[69],"basically":[71],"keeps":[72],"move":[86],"each":[89],"other.":[90],"Clearly,":[91],"effector":[93],"(CLT2)":[95],"plays":[96],"a":[97],"role":[99],"inhibition":[102],"on":[105],"CLT2":[107,141],"restrains":[108],"through":[114,121],"direct":[115],"\u03c0-\u03c0":[116],"stacking":[117],"interactions":[118],"rearranged":[123],"binding":[124],"site":[125],"induced":[126],"CLT2.":[128],"presence":[130],"can":[133],"help":[134],"stabilize":[136],"protein":[138],"structure":[139],"around":[140],"interacting":[143],"with":[144],"M86,":[145],"Q173,":[146],"M174.":[148]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2016,"cited_by_count":2}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}