{"id":"https://openalex.org/W4409872231","doi":"https://doi.org/10.1021/acs.jcim.5c00103","title":"Revealing New Insights into the Dynamics of Human Aromatase Interacting with Cytochrome P450 Reductase in a Realistic Membrane Environment","display_name":"Revealing New Insights into the Dynamics of Human Aromatase Interacting with Cytochrome P450 Reductase in a Realistic Membrane Environment","publication_year":2025,"publication_date":"2025-04-28","ids":{"openalex":"https://openalex.org/W4409872231","doi":"https://doi.org/10.1021/acs.jcim.5c00103","pmid":"https://pubmed.ncbi.nlm.nih.gov/40294307"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c00103","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00103","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/A5083142669","display_name":"Sana Manzoor","orcid":null},"institutions":[{"id":"https://openalex.org/I4210121526","display_name":"International Center for Chemical and Biological Sciences","ror":"https://ror.org/024ghrf67","country_code":"PK","type":"facility","lineage":["https://openalex.org/I4210121526"]},{"id":"https://openalex.org/I193670377","display_name":"University of Karachi","ror":"https://ror.org/05bbbc791","country_code":"PK","type":"education","lineage":["https://openalex.org/I193670377"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Sana Manzoor","raw_affiliation_strings":["Third World Center for Science and Technology, H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences","University of Karachi"],"affiliations":[{"raw_affiliation_string":"Third World Center for Science and Technology, H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences","institution_ids":["https://openalex.org/I4210121526"]},{"raw_affiliation_string":"University of Karachi","institution_ids":["https://openalex.org/I193670377"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023582637","display_name":"Thomas S. Hofer","orcid":"https://orcid.org/0000-0002-6559-1513"},"institutions":[{"id":"https://openalex.org/I190249584","display_name":"Universit\u00e4t Innsbruck","ror":"https://ror.org/054pv6659","country_code":"AT","type":"education","lineage":["https://openalex.org/I190249584"]}],"countries":["AT"],"is_corresponding":true,"raw_author_name":"Thomas S. Hofer","raw_affiliation_strings":["Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 80-82, Innsbruck A-6020, Austria"],"affiliations":[{"raw_affiliation_string":"Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 80-82, Innsbruck A-6020, Austria","institution_ids":["https://openalex.org/I190249584"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5040145419","display_name":"Syed Tarique Moin","orcid":"https://orcid.org/0000-0002-2868-7663"},"institutions":[{"id":"https://openalex.org/I4210121526","display_name":"International Center for Chemical and Biological Sciences","ror":"https://ror.org/024ghrf67","country_code":"PK","type":"facility","lineage":["https://openalex.org/I4210121526"]},{"id":"https://openalex.org/I193670377","display_name":"University of Karachi","ror":"https://ror.org/05bbbc791","country_code":"PK","type":"education","lineage":["https://openalex.org/I193670377"]}],"countries":["PK"],"is_corresponding":true,"raw_author_name":"Syed Tarique Moin","raw_affiliation_strings":["Third World Center for Science and Technology, H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences","University of Karachi"],"affiliations":[{"raw_affiliation_string":"Third World Center for Science and Technology, H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences","institution_ids":["https://openalex.org/I4210121526"]},{"raw_affiliation_string":"University of Karachi","institution_ids":["https://openalex.org/I193670377"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5023582637","https://openalex.org/A5040145419"],"corresponding_institution_ids":["https://openalex.org/I190249584","https://openalex.org/I193670377","https://openalex.org/I4210121526"],"apc_list":null,"apc_paid":null,"fwci":1.9525,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.84800306,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":95},"biblio":{"volume":"65","issue":"9","first_page":"4602","last_page":"4619"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10756","display_name":"Estrogen and related hormone effects","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/1311","display_name":"Genetics"},"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/T10756","display_name":"Estrogen and related hormone effects","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/1311","display_name":"Genetics"},"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/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9902999997138977,"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/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.9900000095367432,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/aromatase","display_name":"Aromatase","score":0.8737684488296509},{"id":"https://openalex.org/keywords/cytochrome-p450","display_name":"Cytochrome P450","score":0.56741863489151},{"id":"https://openalex.org/keywords/reductase","display_name":"Reductase","score":0.48974609375},{"id":"https://openalex.org/keywords/membrane","display_name":"Membrane","score":0.4781426191329956},{"id":"https://openalex.org/keywords/dynamics","display_name":"Dynamics (music)","score":0.43667930364608765},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.43464595079421997},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4220483899116516},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.31057208776474},{"id":"https://openalex.org/keywords/psychology","display_name":"Psychology","score":0.3050358295440674},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.25918275117874146},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.2574845850467682},{"id":"https://openalex.org/keywords/genetics","display_name":"Genetics","score":0.18956661224365234}],"concepts":[{"id":"https://openalex.org/C2776166826","wikidata":"https://www.wikidata.org/wiki/Q415287","display_name":"Aromatase","level":4,"score":0.8737684488296509},{"id":"https://openalex.org/C526171541","wikidata":"https://www.wikidata.org/wiki/Q407693","display_name":"Cytochrome P450","level":3,"score":0.56741863489151},{"id":"https://openalex.org/C134651460","wikidata":"https://www.wikidata.org/wiki/Q3100717","display_name":"Reductase","level":3,"score":0.48974609375},{"id":"https://openalex.org/C41625074","wikidata":"https://www.wikidata.org/wiki/Q176088","display_name":"Membrane","level":2,"score":0.4781426191329956},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.43667930364608765},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.43464595079421997},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4220483899116516},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.31057208776474},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.3050358295440674},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.25918275117874146},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.2574845850467682},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.18956661224365234},{"id":"https://openalex.org/C530470458","wikidata":"https://www.wikidata.org/wiki/Q128581","display_name":"Breast cancer","level":3,"score":0.0},{"id":"https://openalex.org/C121608353","wikidata":"https://www.wikidata.org/wiki/Q12078","display_name":"Cancer","level":2,"score":0.0},{"id":"https://openalex.org/C19417346","wikidata":"https://www.wikidata.org/wiki/Q7922","display_name":"Pedagogy","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D001141","descriptor_name":"Aromatase","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":true},{"descriptor_ui":"D001141","descriptor_name":"Aromatase","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":true},{"descriptor_ui":"D001141","descriptor_name":"Aromatase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D001141","descriptor_name":"Aromatase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D001141","descriptor_name":"Aromatase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D001141","descriptor_name":"Aromatase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D004579","descriptor_name":"Electron Transport","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004579","descriptor_name":"Electron Transport","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009251","descriptor_name":"NADPH-Ferrihemoprotein Reductase","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":true},{"descriptor_ui":"D009251","descriptor_name":"NADPH-Ferrihemoprotein Reductase","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":true},{"descriptor_ui":"D009251","descriptor_name":"NADPH-Ferrihemoprotein Reductase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D009251","descriptor_name":"NADPH-Ferrihemoprotein Reductase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D009251","descriptor_name":"NADPH-Ferrihemoprotein Reductase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D009251","descriptor_name":"NADPH-Ferrihemoprotein Reductase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"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}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c00103","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00103","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:40294307","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40294307","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}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":77,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1589272161","https://openalex.org/W1675570769","https://openalex.org/W1974302220","https://openalex.org/W1976161355","https://openalex.org/W1986080936","https://openalex.org/W2021520922","https://openalex.org/W2024106347","https://openalex.org/W2024868771","https://openalex.org/W2025625972","https://openalex.org/W2029667189","https://openalex.org/W2031904472","https://openalex.org/W2032853185","https://openalex.org/W2045490130","https://openalex.org/W2045683699","https://openalex.org/W2050641174","https://openalex.org/W2053452305","https://openalex.org/W2061370608","https://openalex.org/W2067174909","https://openalex.org/W2080876451","https://openalex.org/W2083768732","https://openalex.org/W2090183113","https://openalex.org/W2092943003","https://openalex.org/W2100030276","https://openalex.org/W2100070946","https://openalex.org/W2106050611","https://openalex.org/W2127278667","https://openalex.org/W2128572087","https://openalex.org/W2131288855","https://openalex.org/W2132609238","https://openalex.org/W2132629607","https://openalex.org/W2136777954","https://openalex.org/W2140831051","https://openalex.org/W2142334255","https://openalex.org/W2147993766","https://openalex.org/W2163488599","https://openalex.org/W2275563446","https://openalex.org/W2332712348","https://openalex.org/W2403999120","https://openalex.org/W2404280981","https://openalex.org/W2489910015","https://openalex.org/W2498301242","https://openalex.org/W2583697225","https://openalex.org/W2603029904","https://openalex.org/W2619817401","https://openalex.org/W2749799165","https://openalex.org/W2779680031","https://openalex.org/W2803284583","https://openalex.org/W2899110998","https://openalex.org/W2902566328","https://openalex.org/W2907653052","https://openalex.org/W2911193728","https://openalex.org/W2942514801","https://openalex.org/W2956066744","https://openalex.org/W2962826646","https://openalex.org/W2980328034","https://openalex.org/W2981463028","https://openalex.org/W2984053033","https://openalex.org/W2999603727","https://openalex.org/W3003566062","https://openalex.org/W3011714671","https://openalex.org/W3047047482","https://openalex.org/W3118620135","https://openalex.org/W3118857079","https://openalex.org/W3119910298","https://openalex.org/W3123392789","https://openalex.org/W3145469487","https://openalex.org/W3153199601","https://openalex.org/W3177828909","https://openalex.org/W3202287440","https://openalex.org/W3210500140","https://openalex.org/W4229709909","https://openalex.org/W4244457283","https://openalex.org/W4285588828","https://openalex.org/W4286433461","https://openalex.org/W4294733246","https://openalex.org/W4383495923"],"related_works":["https://openalex.org/W2614423338","https://openalex.org/W1082327261","https://openalex.org/W2421583469","https://openalex.org/W4232570802","https://openalex.org/W2361587527","https://openalex.org/W2064285182","https://openalex.org/W2004685736","https://openalex.org/W2007137161","https://openalex.org/W2165553206","https://openalex.org/W1976408994"],"abstract_inverted_index":{"Molecular":[0],"dynamics":[1,145,193,207,259,275],"simulations":[2],"were":[3,137],"applied":[4,138],"to":[5,22,32,48,71,91,139,187,203,244],"human":[6],"aromatase":[7],"(HA)":[8],"complexed":[9],"with":[10,97,280],"cytochrome":[11],"P450":[12],"reductase":[13],"(CPR)":[14],"within":[15,180,218,261],"a":[16,34,50,64,231,251],"realistic":[17],"endoplasmic":[18],"reticulum":[19],"membrane":[20],"environment":[21],"evaluate":[23],"its":[24,54,100,114],"structural":[25],"and":[26,57,102,113,133,236,287],"dynamical":[27],"properties.":[28],"CPR":[29,62,83,98,112,154,167,209,238,264],"was":[30,41,86,184,201,221,242],"examined":[31],"have":[33],"specific":[35],"point":[36],"mutation":[37,80,168,200],"(P281T),":[38],"where":[39],"proline":[40],"substituted":[42],"by":[43,190,223,297],"threonine,":[44],"which":[45],"is":[46],"envisaged":[47,186],"demonstrate":[49],"far-reaching":[51],"influence":[52],"on":[53,78,84,116,170,174],"structure,":[55],"dynamics,":[56,159],"electron":[58,69,178,216,228,247,284],"transfer":[59,70,179,217,248,285],"behavior.":[60,172],"Since":[61],"plays":[63],"key":[65],"role":[66],"in":[67,99,156,160,256,278],"the":[68,79,93,106,143,147,153,157,161,164,177,181,191,195,199,206,215,219,234,246,257,262,273,283],"HA,":[72],"catalyzing":[73],"steroidogenesis,":[74],"obtaining":[75],"detailed":[76],"information":[77],"effect":[81,115,165,253],"of":[82,95,108,111,146,163,166,208,227,254,276],"HA":[85,96,117,171,277],"crucial.":[87],"This":[88,266],"compelled":[89],"us":[90],"study":[92,267],"interaction":[94],"wild-type":[101],"mutant":[103,237],"forms,":[104],"enabling":[105],"investigation":[107],"different":[109,122],"properties":[110],"dynamics.":[118],"Pursuing":[119],"these":[120,298],"objectives,":[121],"analytical":[123],"parameters,":[124],"notably,":[125],"root-mean-square":[126,128],"deviation,":[127],"fluctuation,":[129],"dynamic":[130],"cross-correlation":[131],"matrix,":[132],"principal":[134],"component":[135],"analysis":[136],"gain":[140],"insight":[141],"into":[142,272],"conformational":[144,274],"HA/CPR":[148,182],"complex.":[149,265],"These":[150],"analyses":[151],"demonstrated":[152],"shifts":[155],"complexes'":[158],"context":[162],"effects":[169],"Based":[173],"this":[175],"information,":[176],"complex":[183],"also":[185],"be":[188],"influenced":[189,296],"contrast":[192,232],"between":[194,233],"two":[196],"complexes":[197,220],"as":[198,210,212],"evaluated":[202],"significantly":[204],"alter":[205,245],"well":[211],"HA.":[213],"Furthermore,":[214],"determined":[222],"applying":[224],"Marcus":[225],"theory":[226],"transfer,":[229],"revealing":[230],"HA/wild-type":[235],"complexes.":[239],"The":[240],"latter":[241],"found":[243],"efficiency,":[249],"demonstrating":[250],"direct":[252],"changes":[255],"protein":[258],"observed":[260],"HA/mutant":[263],"therefore":[268],"provides":[269],"valuable":[270],"insights":[271],"conjunction":[279],"CPR,":[281],"affecting":[282],"process":[286],"their":[288],"potential":[289],"implications":[290],"for":[291],"understanding":[292],"estrogen-related":[293],"physiological":[294],"conditions":[295],"proteins.":[299]},"counts_by_year":[{"year":2025,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
