{"id":"https://openalex.org/W2107933270","doi":"https://doi.org/10.1590/s1516-89132014000200013","title":"In silico molecular modeling and docking studies on the leishmanial tryparedoxin peroxidase","display_name":"In silico molecular modeling and docking studies on the leishmanial tryparedoxin peroxidase","publication_year":2014,"publication_date":"2014-04-01","ids":{"openalex":"https://openalex.org/W2107933270","doi":"https://doi.org/10.1590/s1516-89132014000200013","mag":"2107933270"},"language":"en","primary_location":{"id":"doi:10.1590/s1516-89132014000200013","doi":"https://doi.org/10.1590/s1516-89132014000200013","is_oa":true,"landing_page_url":"https://doi.org/10.1590/s1516-89132014000200013","pdf_url":"https://www.scielo.br/j/babt/a/G8Q7zHFWLz7hRXkB3kVX8Ry/?lang=en&format=pdf","source":{"id":"https://openalex.org/S175992573","display_name":"Brazilian Archives of Biology and Technology","issn_l":"1516-8913","issn":["1516-8913","1678-4324"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-c","jufo-1","norway-1","oarl","poland-40","russia-white-list-2","scielo"],"host_organization":"https://openalex.org/P4310312018","host_organization_name":"Instituto de Tecnologia do Paran\u00e1 (Tecpar)","host_organization_lineage":["https://openalex.org/P4310312018"],"host_organization_lineage_names":["Instituto de Tecnologia do Paran\u00e1 (Tecpar)"],"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":"Brazilian Archives of Biology and Technology","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://www.scielo.br/j/babt/a/G8Q7zHFWLz7hRXkB3kVX8Ry/?lang=en&format=pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5020668039","display_name":"\u00d6zal Mutlu","orcid":"https://orcid.org/0000-0003-4551-5780","observed_orcids":["https://orcid.org/0000-0003-4551-5780"]},"institutions":[{"id":"https://openalex.org/I74897591","display_name":"Marmara University","ror":"https://ror.org/02kswqa67","country_code":"TR","type":"education","lineage":["https://openalex.org/I74897591"]}],"countries":["TR"],"is_corresponding":true,"raw_author_name":"Ozal Mutlu","raw_affiliation_strings":["Marmara University,  Turkey","Marmara University, Istanbul-TURKEY"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Marmara University,  Turkey","institution_ids":["https://openalex.org/I74897591"]},{"raw_affiliation_string":"Marmara University, Istanbul-TURKEY","institution_ids":["https://openalex.org/I74897591"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5020668039"],"corresponding_institution_ids":["https://openalex.org/I74897591"],"apc_list":null,"apc_paid":null,"fwci":0.6897,"has_fulltext":true,"cited_by_count":17,"citation_normalized_percentile":{"value":0.72706708,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"57","issue":"2","first_page":"244","last_page":"252"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.6675000190734863,"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"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.6675000190734863,"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/T10823","display_name":"Research on Leishmaniasis Studies","score":0.08579999953508377,"subfield":{"id":"https://openalex.org/subfields/2739","display_name":"Public Health, Environmental and Occupational Health"},"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/T11884","display_name":"Redox biology and oxidative stress","score":0.0575999990105629,"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/tryparedoxin-peroxidase","display_name":"tryparedoxin peroxidase","score":0.9369999766349792},{"id":"https://openalex.org/keywords/leishmania-donovani","display_name":"Leishmania donovani","score":0.9369999766349792},{"id":"https://openalex.org/keywords/2-cys-peroxiredoxin","display_name":"2-Cys peroxiredoxin","score":0.8709999918937683},{"id":"https://openalex.org/keywords/hydroperoxide-metabolism","display_name":"hydroperoxide metabolism","score":0.7680000066757202},{"id":"https://openalex.org/keywords/homology-modeling","display_name":"homology modeling","score":0.7020000219345093},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.9079999923706055},{"id":"https://openalex.org/keywords/therapeutic-target","display_name":"therapeutic target","score":0.5889999866485596},{"id":"https://openalex.org/keywords/leishmaniasis","display_name":"leishmaniasis","score":0.8899999856948853},{"id":"https://openalex.org/keywords/thioredoxin-fold","display_name":"thioredoxin fold","score":0.8080000281333923},{"id":"https://openalex.org/keywords/oxidative-stress","display_name":"oxidative stress","score":0.4819999933242798},{"id":"https://openalex.org/keywords/crithidia-fasciculata","display_name":"Crithidia fasciculata","score":0.8379999995231628}],"concepts":[{"id":"https://openalex.org/C2780416994","wikidata":"https://www.wikidata.org/wiki/Q419462","display_name":"Peroxiredoxin","level":4,"score":0.7644962072372437},{"id":"https://openalex.org/C2776232752","wikidata":"https://www.wikidata.org/wiki/Q5186584","display_name":"Crithidia fasciculata","level":3,"score":0.6452947854995728},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.6280951499938965},{"id":"https://openalex.org/C162008176","wikidata":"https://www.wikidata.org/wiki/Q419305","display_name":"Peroxidase","level":3,"score":0.5322736501693726},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5212081670761108},{"id":"https://openalex.org/C169627665","wikidata":"https://www.wikidata.org/wiki/Q5767913","display_name":"Homology modeling","level":3,"score":0.5062429308891296},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4970701038837433},{"id":"https://openalex.org/C2781092759","wikidata":"https://www.wikidata.org/wiki/Q524818","display_name":"Leishmania","level":3,"score":0.4824162721633911},{"id":"https://openalex.org/C2778760513","wikidata":"https://www.wikidata.org/wiki/Q24773045","display_name":"Glutathione peroxidase","level":4,"score":0.44966474175453186},{"id":"https://openalex.org/C3623737","wikidata":"https://www.wikidata.org/wiki/Q421219","display_name":"Thioredoxin","level":3,"score":0.4349318742752075},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.42547327280044556},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.3919928967952728},{"id":"https://openalex.org/C538909803","wikidata":"https://www.wikidata.org/wiki/Q116907","display_name":"Glutathione","level":3,"score":0.22185835242271423},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.059191882610321045},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C71928629","wikidata":"https://www.wikidata.org/wiki/Q804206","display_name":"Parasite hosting","level":2,"score":0.0},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.0},{"id":"https://openalex.org/C136764020","wikidata":"https://www.wikidata.org/wiki/Q466","display_name":"World Wide Web","level":1,"score":0.0}],"mesh":[],"locations_count":7,"locations":[{"id":"doi:10.1590/s1516-89132014000200013","doi":"https://doi.org/10.1590/s1516-89132014000200013","is_oa":true,"landing_page_url":"https://doi.org/10.1590/s1516-89132014000200013","pdf_url":"https://www.scielo.br/j/babt/a/G8Q7zHFWLz7hRXkB3kVX8Ry/?lang=en&format=pdf","source":{"id":"https://openalex.org/S175992573","display_name":"Brazilian Archives of Biology and Technology","issn_l":"1516-8913","issn":["1516-8913","1678-4324"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-c","jufo-1","norway-1","oarl","poland-40","russia-white-list-2","scielo"],"host_organization":"https://openalex.org/P4310312018","host_organization_name":"Instituto de Tecnologia do Paran\u00e1 (Tecpar)","host_organization_lineage":["https://openalex.org/P4310312018"],"host_organization_lineage_names":["Instituto de Tecnologia do Paran\u00e1 (Tecpar)"],"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":"Brazilian Archives of Biology and Technology","raw_type":"journal-article"},{"id":"pmh:oai:scielo:S1516-89132014000200013","doi":null,"is_oa":true,"landing_page_url":"http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-89132014000200013","pdf_url":null,"source":{"id":"https://openalex.org/S4306402641","display_name":"LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Cient\u00edficas)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4383465926","host_organization_name":"LA Referencia","host_organization_lineage":["https://openalex.org/I4383465926"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Brazilian Archives of Biology and Technology v.57 n.2 2014","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:openaccess.marmara.edu.tr:11424/245583","doi":null,"is_oa":true,"landing_page_url":"https://openaccess.marmara.edu.tr/bitstreams/8e81df3b-9002-4584-a867-481f0cfde105/download","pdf_url":null,"source":{"id":"https://openalex.org/S4306401380","display_name":"Dspace Repository (Marmara \u00dcniversitesi)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I74897591","host_organization_name":"Marmara University","host_organization_lineage":["https://openalex.org/I74897591"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article"},{"id":"pmh:oai:americanae.aecid.es:2430112","doi":null,"is_oa":true,"landing_page_url":"http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-89132014000200013","pdf_url":null,"source":{"id":"https://openalex.org/S4306400786","display_name":"Americanae (AECID Library)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Brazilian Archives of Biology and Technology v.57 n.2 2014","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:doaj.org/article:6e51c09e62a34ca484c8dbc98fce7901","doi":null,"is_oa":false,"landing_page_url":"https://doaj.org/article/6e51c09e62a34ca484c8dbc98fce7901","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Brazilian Archives of Biology and Technology, Vol 57, Iss 2, Pp 244-252 (2014)","raw_type":"article"},{"id":"pmh:oai:openaccess.marmara.edu.tr:11424/110463","doi":null,"is_oa":true,"landing_page_url":"https://www.scopus.com/inward/record.url?eid=2-s2.0-84898604365&partnerID=40&md5=411e5329e22f655632362c24d84f8a97","pdf_url":null,"source":{"id":"https://openalex.org/S4306401380","display_name":"Dspace Repository (Marmara \u00dcniversitesi)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I74897591","host_organization_name":"Marmara University","host_organization_lineage":["https://openalex.org/I74897591"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"article"},{"id":"pmh:oai:openaccess.marmara.edu.tr:11424/95957","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/11424/95957","pdf_url":null,"source":{"id":"https://openalex.org/S4306401380","display_name":"Dspace Repository (Marmara \u00dcniversitesi)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I74897591","host_organization_name":"Marmara University","host_organization_lineage":["https://openalex.org/I74897591"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1590/s1516-89132014000200013","doi":"https://doi.org/10.1590/s1516-89132014000200013","is_oa":true,"landing_page_url":"https://doi.org/10.1590/s1516-89132014000200013","pdf_url":"https://www.scielo.br/j/babt/a/G8Q7zHFWLz7hRXkB3kVX8Ry/?lang=en&format=pdf","source":{"id":"https://openalex.org/S175992573","display_name":"Brazilian Archives of Biology and Technology","issn_l":"1516-8913","issn":["1516-8913","1678-4324"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-c","jufo-1","norway-1","oarl","poland-40","russia-white-list-2","scielo"],"host_organization":"https://openalex.org/P4310312018","host_organization_name":"Instituto de Tecnologia do Paran\u00e1 (Tecpar)","host_organization_lineage":["https://openalex.org/P4310312018"],"host_organization_lineage_names":["Instituto de Tecnologia do Paran\u00e1 (Tecpar)"],"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":"Brazilian Archives of Biology and Technology","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.7246000170707703,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2107933270.pdf","grobid_xml":"https://content.openalex.org/works/W2107933270.grobid-xml"},"referenced_works_count":44,"referenced_works":["https://openalex.org/W1768579795","https://openalex.org/W1833088140","https://openalex.org/W1963483387","https://openalex.org/W1964944304","https://openalex.org/W1968943030","https://openalex.org/W1971780336","https://openalex.org/W1975276394","https://openalex.org/W1981207136","https://openalex.org/W1982850675","https://openalex.org/W1992192767","https://openalex.org/W2001624459","https://openalex.org/W2005821739","https://openalex.org/W2006723796","https://openalex.org/W2013887416","https://openalex.org/W2017500476","https://openalex.org/W2025815054","https://openalex.org/W2026601658","https://openalex.org/W2031722061","https://openalex.org/W2042001883","https://openalex.org/W2043855224","https://openalex.org/W2045244635","https://openalex.org/W2051687003","https://openalex.org/W2054640636","https://openalex.org/W2059596852","https://openalex.org/W2063077244","https://openalex.org/W2074505948","https://openalex.org/W2074986801","https://openalex.org/W2079097414","https://openalex.org/W2082704763","https://openalex.org/W2086613620","https://openalex.org/W2090150963","https://openalex.org/W2095512358","https://openalex.org/W2102993309","https://openalex.org/W2114491796","https://openalex.org/W2116251790","https://openalex.org/W2117937845","https://openalex.org/W2118817344","https://openalex.org/W2129375358","https://openalex.org/W2137015675","https://openalex.org/W2154683102","https://openalex.org/W2157499153","https://openalex.org/W2165187075","https://openalex.org/W2167047804","https://openalex.org/W2519703809"],"related_works":["https://openalex.org/W7098932796","https://openalex.org/W1991853224","https://openalex.org/W7095738836","https://openalex.org/W2122359698","https://openalex.org/W3046439351","https://openalex.org/W2097402736","https://openalex.org/W2964132024","https://openalex.org/W4388446710","https://openalex.org/W2070641404","https://openalex.org/W2198253673"],"abstract_inverted_index":{"Leishmaniasis":[0],"is":[1],"one":[2],"of":[3,8,34,57,66,72,84,104,122,126,143],"the":[4,46,50,64,102,116,123,127,144,163,171],"most":[5],"common":[6],"form":[7],"neglected":[9],"parasitic":[10],"disease":[11],"that":[12,162],"affects":[13],"about":[14],"350":[15],"million":[16],"people":[17],"worldwide.":[18],"Leishmanias":[19],"have":[20],"a":[21,148,153],"trypanothione":[22,51,58],"mediated":[23],"hydroperoxide":[24],"metabolism":[25],"to":[26,115],"eliminate":[27],"endogenous":[28],"or":[29],"exogenous":[30],"oxidative":[31,69],"agents.":[32],"Both":[33],"2-Cys":[35],"peroxiredoxin":[36,88],"(Prx)":[37],"and":[38,63,110,140,156,176],"glutathione":[39],"peroxidase":[40,43,86,106],"type":[41],"tryparedoxin":[42,85,105],"(Px)":[44],"are":[45,75],"terminal":[47],"enzymes":[48,71],"in":[49,61],"dependent":[52],"detoxification":[53],"system.":[54],"Therefore":[55],"absence":[56],"redox":[59],"system":[60],"mammals":[62],"sensitivity":[65],"trypanosomatids":[67],"against":[68],"stress,":[70],"this":[73,80],"pathway":[74],"drug":[76],"targets":[77],"candidates.":[78],"In":[79],"study,":[81],"3D":[82,124],"structure":[83,125,142],"(2-Cys":[87],"type)":[89],"from":[90,107],"Leishmania":[91],"donovani":[92],"(LdTXNPx)":[93],"was":[94,129,179],"described":[95],"by":[96,131],"homology":[97],"modeling":[98],"method":[99],"based":[100,134],"on":[101],"template":[103],"Crithidia":[108],"fasciculata":[109],"selected":[111,164],"compounds":[112],"were":[113],"docked":[114],"active":[117,172],"site":[118,173],"pocket.":[119],"The":[120],"quality":[121],"model":[128],"confirmed":[130],"various":[132],"web":[133],"validation":[135],"programs.":[136],"When":[137],"compared":[138],"secondary":[139],"tertiary":[141],"model,":[145],"it":[146],"showed":[147,161],"typical":[149],"thioredoxin":[150],"fold":[151],"containing":[152],"central":[154],"beta-sheet":[155],"three":[157],"alpha-helices.":[158],"Docking":[159],"study":[160],"compound":[165],"2":[166],"(CID":[167],"16073813)":[168],"interacted":[169],"with":[170],"amino":[174],"acids":[175],"binding":[177],"energy":[178],"-118.675":[180],"kcal/mol.":[181]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":5},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":2},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2}],"updated_date":"2026-09-25T08:18:29.962427","created_date":"2016-06-24T00:00:00"}