{"id":"https://openalex.org/W2912434050","doi":"https://doi.org/10.1021/acs.jcim.8b00750","title":"Both Reactivity and Accessibility Are Important in Cytochrome P450 Metabolism: A Combined DFT and MD Study of Fenamic Acids in BM3 Mutants","display_name":"Both Reactivity and Accessibility Are Important in Cytochrome P450 Metabolism: A Combined DFT and MD Study of Fenamic Acids in BM3 Mutants","publication_year":2019,"publication_date":"2019-02-13","ids":{"openalex":"https://openalex.org/W2912434050","doi":"https://doi.org/10.1021/acs.jcim.8b00750","mag":"2912434050","pmid":"https://pubmed.ncbi.nlm.nih.gov/30758202"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.8b00750","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00750","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/A5032249621","display_name":"Rasmus Leth","orcid":"https://orcid.org/0000-0001-7842-9884"},"institutions":[{"id":"https://openalex.org/I124055696","display_name":"University of Copenhagen","ror":"https://ror.org/035b05819","country_code":"DK","type":"education","lineage":["https://openalex.org/I124055696"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Rasmus Leth","raw_affiliation_strings":["Department of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, DK-2100 Copenhagen, Denmark"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, DK-2100 Copenhagen, Denmark","institution_ids":["https://openalex.org/I124055696"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057050227","display_name":"Bogac Ercig","orcid":null},"institutions":[{"id":"https://openalex.org/I124055696","display_name":"University of Copenhagen","ror":"https://ror.org/035b05819","country_code":"DK","type":"education","lineage":["https://openalex.org/I124055696"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Bogac Ercig","raw_affiliation_strings":["Department of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, DK-2100 Copenhagen, Denmark"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, DK-2100 Copenhagen, Denmark","institution_ids":["https://openalex.org/I124055696"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002139604","display_name":"Lars Olsen","orcid":"https://orcid.org/0000-0002-7607-7130"},"institutions":[{"id":"https://openalex.org/I124055696","display_name":"University of Copenhagen","ror":"https://ror.org/035b05819","country_code":"DK","type":"education","lineage":["https://openalex.org/I124055696"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Lars Olsen","raw_affiliation_strings":["Department of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, DK-2100 Copenhagen, Denmark"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, DK-2100 Copenhagen, Denmark","institution_ids":["https://openalex.org/I124055696"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5046853170","display_name":"Flemming Steen J\u00f8rgensen","orcid":"https://orcid.org/0000-0001-8040-2998"},"institutions":[{"id":"https://openalex.org/I124055696","display_name":"University of Copenhagen","ror":"https://ror.org/035b05819","country_code":"DK","type":"education","lineage":["https://openalex.org/I124055696"]}],"countries":["DK"],"is_corresponding":true,"raw_author_name":"Flemming Steen J\u00f8rgensen","raw_affiliation_strings":["Department of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, DK-2100 Copenhagen, Denmark"],"raw_orcid":"https://orcid.org/0000-0001-8040-2998","affiliations":[{"raw_affiliation_string":"Department of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, DK-2100 Copenhagen, Denmark","institution_ids":["https://openalex.org/I124055696"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5046853170"],"corresponding_institution_ids":["https://openalex.org/I124055696"],"apc_list":null,"apc_paid":null,"fwci":2.7026,"has_fulltext":false,"cited_by_count":18,"citation_normalized_percentile":{"value":0.89014065,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"59","issue":"2","first_page":"743","last_page":"753"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9991999864578247,"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"}},"topics":[{"id":"https://openalex.org/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9991999864578247,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.994700014591217,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10570","display_name":"Drug Transport and Resistance Mechanisms","score":0.9940000176429749,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/cytochrome-p450","display_name":"Cytochrome P450","score":0.7187650203704834},{"id":"https://openalex.org/keywords/mutant","display_name":"Mutant","score":0.6856788396835327},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6022194623947144},{"id":"https://openalex.org/keywords/reactivity","display_name":"Reactivity (psychology)","score":0.593336820602417},{"id":"https://openalex.org/keywords/cytochrome","display_name":"Cytochrome","score":0.5792353749275208},{"id":"https://openalex.org/keywords/metabolism","display_name":"Metabolism","score":0.4667198061943054},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.42233362793922424},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.39028817415237427},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.3685295581817627},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.1903238296508789},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.10763812065124512},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.08751353621482849}],"concepts":[{"id":"https://openalex.org/C526171541","wikidata":"https://www.wikidata.org/wiki/Q407693","display_name":"Cytochrome P450","level":3,"score":0.7187650203704834},{"id":"https://openalex.org/C143065580","wikidata":"https://www.wikidata.org/wiki/Q3285695","display_name":"Mutant","level":3,"score":0.6856788396835327},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6022194623947144},{"id":"https://openalex.org/C2776910235","wikidata":"https://www.wikidata.org/wiki/Q18574","display_name":"Reactivity (psychology)","level":3,"score":0.593336820602417},{"id":"https://openalex.org/C2780768313","wikidata":"https://www.wikidata.org/wiki/Q408068","display_name":"Cytochrome","level":3,"score":0.5792353749275208},{"id":"https://openalex.org/C62231903","wikidata":"https://www.wikidata.org/wiki/Q1057","display_name":"Metabolism","level":2,"score":0.4667198061943054},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.42233362793922424},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.39028817415237427},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3685295581817627},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.1903238296508789},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.10763812065124512},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.08751353621482849},{"id":"https://openalex.org/C204787440","wikidata":"https://www.wikidata.org/wiki/Q188504","display_name":"Alternative medicine","level":2,"score":0.0},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001410","descriptor_name":"Bacillus megaterium","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D001410","descriptor_name":"Bacillus megaterium","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D001410","descriptor_name":"Bacillus megaterium","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D001410","descriptor_name":"Bacillus megaterium","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D001410","descriptor_name":"Bacillus megaterium","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D001410","descriptor_name":"Bacillus megaterium","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009154","descriptor_name":"Mutation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009154","descriptor_name":"Mutation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009154","descriptor_name":"Mutation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013237","descriptor_name":"Stereoisomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013237","descriptor_name":"Stereoisomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013237","descriptor_name":"Stereoisomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","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},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062367","descriptor_name":"ortho-Aminobenzoates","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D062367","descriptor_name":"ortho-Aminobenzoates","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D062367","descriptor_name":"ortho-Aminobenzoates","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D062367","descriptor_name":"ortho-Aminobenzoates","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D062367","descriptor_name":"ortho-Aminobenzoates","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D062367","descriptor_name":"ortho-Aminobenzoates","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.8b00750","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00750","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:30758202","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30758202","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:pure.atira.dk:openaire_cris_publications/e219465f-6e35-4854-8659-112f6c1fc142","is_oa":false,"landing_page_url":"https://researchprofiles.ku.dk/da/publications/e219465f-6e35-4854-8659-112f6c1fc142","pdf_url":null,"source":{"id":"https://openalex.org/S4306401983","display_name":"Research at the University of Copenhagen (University of Copenhagen)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I124055696","host_organization_name":"University of Copenhagen","host_organization_lineage":["https://openalex.org/I124055696"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Leth , R , Ercig , B , Olsen , L & J\u00f8rgensen , F S 2019 , ' Both Reactivity and Accessibility Are Important in Cytochrome P450 Metabolism : A Combined DFT and MD Study of Fenamic Acids in BM3 Mutants ' , Journal of Chemical Information and Modeling , vol. 59 , no. 2 , pp. 743-753 . https://doi.org/10.1021/acs.jcim.8b00750","raw_type":"article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.6299999952316284,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":52,"referenced_works":["https://openalex.org/W241512211","https://openalex.org/W1971275758","https://openalex.org/W1975708211","https://openalex.org/W1981021420","https://openalex.org/W1983935591","https://openalex.org/W1986422031","https://openalex.org/W1987147145","https://openalex.org/W1989555601","https://openalex.org/W1998710563","https://openalex.org/W2009423060","https://openalex.org/W2009768990","https://openalex.org/W2015688756","https://openalex.org/W2019269914","https://openalex.org/W2019370793","https://openalex.org/W2020184426","https://openalex.org/W2029667189","https://openalex.org/W2029967286","https://openalex.org/W2031070002","https://openalex.org/W2031168104","https://openalex.org/W2031504612","https://openalex.org/W2033990154","https://openalex.org/W2035266068","https://openalex.org/W2035687084","https://openalex.org/W2039462302","https://openalex.org/W2040153399","https://openalex.org/W2045683699","https://openalex.org/W2046412723","https://openalex.org/W2058046100","https://openalex.org/W2060943223","https://openalex.org/W2069053623","https://openalex.org/W2069447114","https://openalex.org/W2072508442","https://openalex.org/W2078146328","https://openalex.org/W2080156380","https://openalex.org/W2083213202","https://openalex.org/W2090505208","https://openalex.org/W2092157292","https://openalex.org/W2094553915","https://openalex.org/W2094642658","https://openalex.org/W2096747776","https://openalex.org/W2100032379","https://openalex.org/W2106050611","https://openalex.org/W2109826704","https://openalex.org/W2140158011","https://openalex.org/W2144288821","https://openalex.org/W2147993766","https://openalex.org/W2309873417","https://openalex.org/W2314090070","https://openalex.org/W2316116505","https://openalex.org/W2407964211","https://openalex.org/W2578247252","https://openalex.org/W4235118812"],"related_works":["https://openalex.org/W2155835698","https://openalex.org/W3037142710","https://openalex.org/W2076096978","https://openalex.org/W2094337488","https://openalex.org/W2350587855","https://openalex.org/W2044028228","https://openalex.org/W2994288809","https://openalex.org/W2077224613","https://openalex.org/W2046420831","https://openalex.org/W2267681935"],"abstract_inverted_index":{"Cytochrome":[0],"P450":[1],"102A1":[2],"from":[3,57,71],"Bacillus":[4],"megaterium":[5],"(BM3)":[6],"is":[7,65,250],"a":[8,79,89,136],"fatty":[9],"acid":[10],"hydroxylase":[11],"that":[12,157,213],"has":[13],"one":[14],"of":[15,20,29,34,54,107,155,246],"the":[16,47,51,68,96,105,108,141,152,172,177,183,186,190,214,239,243],"highest":[17],"turnover":[18],"rates":[19],"any":[21],"mono-oxygenase.":[22],"Recent":[23],"studies":[24],"have":[25],"shown":[26],"how":[27],"mutants":[28],"BM3":[30,90],"can":[31],"produce":[32],"metabolites":[33],"known":[35],"drug":[36,76],"compounds":[37],"similar":[38],"to":[39,60,82,150,170,222,226,237],"those":[40],"observed":[41,233],"in":[42,46,229,242],"humans.":[43],"Single-point":[44],"mutations":[45],"binding":[48],"pocket":[49],"change":[50],"regioselective":[52],"metabolism":[53,77,106,156,245],"fenamic":[55],"acids":[56],"aromatic":[58],"hydroxylation":[59],"aliphatic":[61],"hydroxylation.":[62],"This":[63],"study":[64],"concerned":[66],"with":[67,78,140,231,252],"individual":[69],"contribution":[70],"accessibility":[72,165,211],"and":[73,99,119,126,164,179,189,193,203,210,217],"reactivity":[74,163,209],"for":[75,86,129,166],"future":[80],"goal":[81],"develop":[83],"fast":[84],"methods":[85,255],"prediction.":[87],"For":[88],"M11":[91,97,100],"mutant":[92],"as":[93,95],"well":[94],"V87F":[98],"V87I":[101],"mutants,":[102],"we":[103,161],"studied":[104],"nonsteroidal":[109],"anti-inflammatory":[110],"drugs":[111],"(NSAIDs)":[112],"mefenamic":[113],"acid,":[114,116,118],"meclofenamic":[115],"tolfenamic":[117],"diclofenac.":[120],"Density":[121],"functional":[122],"theory":[123],"(DFT;":[124],"B3LYP":[125],"B3LYP-D3)":[127],"calculations":[128],"all":[130],"possible":[131],"reactions":[132],"were":[133,148],"performed":[134],"using":[135],"porphyrin":[137],"model":[138],"reacting":[139],"four":[142],"substrates.":[143],"Molecular":[144],"dynamics":[145],"(MD)":[146],"simulations":[147],"used":[149],"determine":[151],"potential":[153,168],"sites":[154],"are":[158,196,205,220],"accessible.":[159,207],"Finally,":[160],"combine":[162],"each":[167],"site":[169],"interpret":[171],"experimentally":[173,232],"determined":[174],"metabolism.":[175],"Generally,":[176],"3":[178],"5":[180],"positions":[181,195,219],"(on":[182],"ring":[184],"containing":[185],"acidic":[187],"substituent)":[188],"2',":[191],"3',":[192,202,216],"4'":[194,204,218],"most":[197,206,224],"reactive,":[198],"whereas":[199],"4,":[200],"5,":[201,215],"Combining":[208],"show":[212],"predicted":[221],"be":[223,227,238],"prone":[225],"metabolized,":[228],"agreement":[230],"data.":[234],"Reactivity":[235],"seems":[236],"dominant":[240],"factor":[241],"CYP-mediated":[244],"these":[247],"NSAIDs,":[248],"which":[249],"consistent":[251],"previously":[253],"published":[254],"based":[256],"solely":[257],"on":[258],"reactivity.":[259]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":4},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
