{"id":"https://openalex.org/W3117739027","doi":"https://doi.org/10.14529/jsfi180411","title":"Supercomputer Simulations of Dopamine-Derived Ligands Complexed with Cyclooxygenases","display_name":"Supercomputer Simulations of Dopamine-Derived Ligands Complexed with Cyclooxygenases","publication_year":2018,"publication_date":"2018-12-01","ids":{"openalex":"https://openalex.org/W3117739027","doi":"https://doi.org/10.14529/jsfi180411","mag":"3117739027"},"language":"en","primary_location":{"id":"doi:10.14529/jsfi180411","is_oa":true,"landing_page_url":"https://doi.org/10.14529/jsfi180411","pdf_url":"https://superfri.org/superfri/article/download/230/312","source":{"id":"https://openalex.org/S4210177204","display_name":"Supercomputing Frontiers and Innovations","issn_l":"2313-8734","issn":["2313-8734","2409-6008"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310312680","host_organization_name":"Publishing center of the South Ural State University","host_organization_lineage":["https://openalex.org/P4310312680"],"host_organization_lineage_names":["Publishing center of the South Ural State University"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Supercomputing Frontiers and Innovations","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://superfri.org/superfri/article/download/230/312","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5007423447","display_name":"Valentina Maslova","orcid":"https://orcid.org/0000-0002-9228-6389"},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]},{"id":"https://openalex.org/I4210150146","display_name":"Moscow State University","ror":"https://ror.org/050a13t43","country_code":"TJ","type":"education","lineage":["https://openalex.org/I4210150146"]}],"countries":["RU","TJ"],"is_corresponding":true,"raw_author_name":"Valentina D. Maslova","raw_affiliation_strings":["Lomonosov Moscow State University"],"affiliations":[{"raw_affiliation_string":"Lomonosov Moscow State University","institution_ids":["https://openalex.org/I4210150146","https://openalex.org/I19880235"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064287690","display_name":"Roman V. Reshetnikov","orcid":"https://orcid.org/0000-0002-9661-0254"},"institutions":[{"id":"https://openalex.org/I17877952","display_name":"Sechenov University","ror":"https://ror.org/02yqqv993","country_code":"RU","type":"education","lineage":["https://openalex.org/I17877952"]},{"id":"https://openalex.org/I118501908","display_name":"National Research University Higher School of Economics","ror":"https://ror.org/055f7t516","country_code":"RU","type":"education","lineage":["https://openalex.org/I118501908"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Roman V. Reshetnikov","raw_affiliation_strings":["I.M. Sechenov First Moscow State Medical University\r\nFaculty of Computer Science, Higher School of Economics","I.M. Sechenov First Moscow State Medical University\nFaculty of Computer Science, Higher School of Economics"],"affiliations":[{"raw_affiliation_string":"I.M. Sechenov First Moscow State Medical University\r\nFaculty of Computer Science, Higher School of Economics","institution_ids":[]},{"raw_affiliation_string":"I.M. Sechenov First Moscow State Medical University\nFaculty of Computer Science, Higher School of Economics","institution_ids":["https://openalex.org/I17877952","https://openalex.org/I118501908"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5104563037","display_name":"Vladimir V. Bezugolov","orcid":null},"institutions":[{"id":"https://openalex.org/I4210105571","display_name":"Institute of Bioorganic Chemistry","ror":"https://ror.org/01dg04253","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210105571","https://openalex.org/I4210129690"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Vladimir V. Bezugolov","raw_affiliation_strings":["Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences"],"affiliations":[{"raw_affiliation_string":"Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences","institution_ids":["https://openalex.org/I4210105571"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001611804","display_name":"Igor I. Lyubimov","orcid":null},"institutions":[{"id":"https://openalex.org/I4210158745","display_name":"BioPharm (United Kingdom)","ror":"https://ror.org/05ktp5w69","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210158745"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Igor I. Lyubimov","raw_affiliation_strings":["Gurus BioPharm, LLC"],"affiliations":[{"raw_affiliation_string":"Gurus BioPharm, LLC","institution_ids":["https://openalex.org/I4210158745"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5028667873","display_name":"Andrey V. Golovin","orcid":"https://orcid.org/0000-0002-8908-4268"},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]},{"id":"https://openalex.org/I118501908","display_name":"National Research University Higher School of Economics","ror":"https://ror.org/055f7t516","country_code":"RU","type":"education","lineage":["https://openalex.org/I118501908"]},{"id":"https://openalex.org/I17877952","display_name":"Sechenov University","ror":"https://ror.org/02yqqv993","country_code":"RU","type":"education","lineage":["https://openalex.org/I17877952"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Andrey V. Golovin","raw_affiliation_strings":["Lomonosov Moscow State University\r\nI.M. Sechenov First Moscow State Medical University\r\nFaculty of Computer Science, Higher School of Economics\r\nApto-Pharm LLC","Lomonosov Moscow State University\nI.M. Sechenov First Moscow State Medical University\nFaculty of Computer Science, Higher School of Economics\nApto-Pharm LLC"],"affiliations":[{"raw_affiliation_string":"Lomonosov Moscow State University\r\nI.M. Sechenov First Moscow State Medical University\r\nFaculty of Computer Science, Higher School of Economics\r\nApto-Pharm LLC","institution_ids":[]},{"raw_affiliation_string":"Lomonosov Moscow State University\nI.M. Sechenov First Moscow State Medical University\nFaculty of Computer Science, Higher School of Economics\nApto-Pharm LLC","institution_ids":["https://openalex.org/I17877952","https://openalex.org/I19880235","https://openalex.org/I118501908"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5007423447"],"corresponding_institution_ids":["https://openalex.org/I19880235","https://openalex.org/I4210150146"],"apc_list":null,"apc_paid":null,"fwci":0.6727,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.72220946,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"5","issue":"4","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10678","display_name":"Inflammatory mediators and NSAID effects","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"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/T10678","display_name":"Inflammatory mediators and NSAID effects","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"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/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/T10274","display_name":"Synthesis and biological activity","score":0.9858999848365784,"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/cyclooxygenase","display_name":"Cyclooxygenase","score":0.8076275587081909},{"id":"https://openalex.org/keywords/autodock","display_name":"AutoDock","score":0.765381932258606},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.7218653559684753},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6775594353675842},{"id":"https://openalex.org/keywords/dopamine","display_name":"Dopamine","score":0.5610992312431335},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.4910874366760254},{"id":"https://openalex.org/keywords/active-site","display_name":"Active site","score":0.4701571464538574},{"id":"https://openalex.org/keywords/gene-isoform","display_name":"Gene isoform","score":0.419074147939682},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.40332263708114624},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.3418753445148468},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.2855476140975952},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.24064788222312927},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.10894492268562317},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.09651395678520203},{"id":"https://openalex.org/keywords/neuroscience","display_name":"Neuroscience","score":0.06395119428634644}],"concepts":[{"id":"https://openalex.org/C2779689624","wikidata":"https://www.wikidata.org/wiki/Q410251","display_name":"Cyclooxygenase","level":3,"score":0.8076275587081909},{"id":"https://openalex.org/C2780152424","wikidata":"https://www.wikidata.org/wiki/Q4826062","display_name":"AutoDock","level":4,"score":0.765381932258606},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.7218653559684753},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6775594353675842},{"id":"https://openalex.org/C513476851","wikidata":"https://www.wikidata.org/wiki/Q170304","display_name":"Dopamine","level":2,"score":0.5610992312431335},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.4910874366760254},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.4701571464538574},{"id":"https://openalex.org/C53345823","wikidata":"https://www.wikidata.org/wiki/Q5531554","display_name":"Gene isoform","level":3,"score":0.419074147939682},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.40332263708114624},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.3418753445148468},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.2855476140975952},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.24064788222312927},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.10894492268562317},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.09651395678520203},{"id":"https://openalex.org/C169760540","wikidata":"https://www.wikidata.org/wiki/Q207011","display_name":"Neuroscience","level":1,"score":0.06395119428634644},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.14529/jsfi180411","is_oa":true,"landing_page_url":"https://doi.org/10.14529/jsfi180411","pdf_url":"https://superfri.org/superfri/article/download/230/312","source":{"id":"https://openalex.org/S4210177204","display_name":"Supercomputing Frontiers and Innovations","issn_l":"2313-8734","issn":["2313-8734","2409-6008"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310312680","host_organization_name":"Publishing center of the South Ural State University","host_organization_lineage":["https://openalex.org/P4310312680"],"host_organization_lineage_names":["Publishing center of the South Ural State University"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Supercomputing Frontiers and Innovations","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.14529/jsfi180411","is_oa":true,"landing_page_url":"https://doi.org/10.14529/jsfi180411","pdf_url":"https://superfri.org/superfri/article/download/230/312","source":{"id":"https://openalex.org/S4210177204","display_name":"Supercomputing Frontiers and Innovations","issn_l":"2313-8734","issn":["2313-8734","2409-6008"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310312680","host_organization_name":"Publishing center of the South Ural State University","host_organization_lineage":["https://openalex.org/P4310312680"],"host_organization_lineage_names":["Publishing center of the South Ural State University"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Supercomputing Frontiers and Innovations","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3117739027.pdf","grobid_xml":"https://content.openalex.org/works/W3117739027.grobid-xml"},"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2058674645","https://openalex.org/W1594539819","https://openalex.org/W2766845742","https://openalex.org/W2007257620","https://openalex.org/W4213038553","https://openalex.org/W2130867670","https://openalex.org/W1984029386","https://openalex.org/W4312202637","https://openalex.org/W2136513242","https://openalex.org/W2336040088"],"abstract_inverted_index":{"An":[0],"in":[1],"silico":[2],"approach":[3],"was":[4,42,54,77],"adopted":[5],"to":[6,37,49,56,72,79,92,101,128,140,149],"identify":[7],"potential":[8],"cyclooxygenase":[9,51,93,130],"inhibitors":[10],"through":[11],"molecular":[12],"docking":[13,48,70],"studies.":[14],"Four":[15],"potentially":[16],"active":[17,94],"molecules":[18],"were":[19],"generated":[20],"by":[21],"fusion":[22],"of":[23,33,96,104,117,145],"dopamine":[24],"with":[25],"ibuprofen":[26],"or":[27],"ketorolac":[28],"derivatives.":[29],"The":[30,66],"binding":[31,59,75,91,127],"mode":[32],"the":[34,62,73,85],"considered":[35],"ligands":[36,109,122],"cyclooxygenase-1":[38,119],"and":[39,115,124,147],"cyclooxygenase-2":[40],"isoforms":[41,131],"described":[43,63,74],"using":[44],"Autodock":[45],"Vina.":[46],"Preliminary":[47],"full":[50],"isoforms\u2019":[52],"structures":[53],"used":[55,78],"determine":[57],"possible":[58],"sites":[60,76],"for":[61,112],"dopamine-derived":[64],"ligands.":[65],"following":[67],"more":[68],"accurate":[69],"iteration":[71],"achieve":[80],"better":[81],"conformational":[82],"sampling.":[83],"Among":[84],"studied":[86],"molecules,":[87],"IBU-GABA-DA":[88],"showed":[89],"preferable":[90],"site":[95,103,144],"cyclooxygenase-1,":[97,105],"while":[98],"IBU-DA":[99],"bound":[100],"peroxidase":[102],"making":[106],"these":[107],"ibuprofen-comprising":[108],"a":[110,133],"base":[111],"further":[113,151],"research":[114],"design":[116],"selective":[118],"inhibitors.":[120],"Keterolac-derived":[121],"KET-DA":[123],"KET-GABA-DA":[125],"demonstrated":[126],"both":[129],"at":[132],"side":[134],"pocket,":[135],"which":[136],"does":[137],"not":[138],"relate":[139],"any":[141],"known":[142],"functional":[143],"cyclooxygenases":[146],"needs":[148],"be":[150],"investigated.":[152]},"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2021-01-05T00:00:00"}