{"id":"https://openalex.org/W4412198331","doi":"https://doi.org/10.11606/d.75.2025.tde-07072025-110805","title":"An\u00e1lise da seletividade de inibidores dipeptidil nitrilas: validando a especificidade por ciste\u00edno proteases","display_name":"An\u00e1lise da seletividade de inibidores dipeptidil nitrilas: validando a especificidade por ciste\u00edno proteases","publication_year":2025,"publication_date":"2025-04-25","ids":{"openalex":"https://openalex.org/W4412198331","doi":"https://doi.org/10.11606/d.75.2025.tde-07072025-110805"},"language":"pt","primary_location":{"id":"doi:10.11606/d.75.2025.tde-07072025-110805","doi":"https://doi.org/10.11606/d.75.2025.tde-07072025-110805","is_oa":true,"landing_page_url":"https://doi.org/10.11606/d.75.2025.tde-07072025-110805","pdf_url":"http://www.teses.usp.br/teses/disponiveis/75/75133/tde-07072025-110805/publico/EdwinLeonelBonillaRozorevisada.pdf","source":{"id":"https://openalex.org/S4377196381","display_name":"Digital Library of Theses and Dissertations  (Universidade de S\u00e3o Paulo)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I17974374","host_organization_name":"Universidade de S\u00e3o Paulo","host_organization_lineage":["https://openalex.org/I17974374"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Universidade de S\u00e3o Paulo","raw_type":"dissertation"},"volume":null,"type":"dissertation","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"http://www.teses.usp.br/teses/disponiveis/75/75133/tde-07072025-110805/publico/EdwinLeonelBonillaRozorevisada.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5113137571","display_name":"Elda Teresa Mej\u00eda Rozo","orcid":"https://orcid.org/0000-0003-2656-9724","observed_orcids":["https://orcid.org/0000-0003-2656-9724"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Edwin Leonel Bonilla Rozo","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5113137571"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10620","display_name":"Protease and Inhibitor Mechanisms","score":0.8295999765396118,"subfield":{"id":"https://openalex.org/subfields/1306","display_name":"Cancer Research"},"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/T10620","display_name":"Protease and Inhibitor Mechanisms","score":0.8295999765396118,"subfield":{"id":"https://openalex.org/subfields/1306","display_name":"Cancer Research"},"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.11590000241994858,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"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/T12412","display_name":"Enzyme function and inhibition","score":0.01080000028014183,"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/dipeptidyl-peptidase-inhibitors","display_name":"dipeptidyl peptidase inhibitors","score":0.8370000123977661},{"id":"https://openalex.org/keywords/selectivity-profiling","display_name":"selectivity profiling","score":0.640999972820282},{"id":"https://openalex.org/keywords/cysteine-protease","display_name":"cysteine protease","score":0.8989999890327454},{"id":"https://openalex.org/keywords/cathepsin-l","display_name":"cathepsin L","score":0.847000002861023},{"id":"https://openalex.org/keywords/cathepsin-k","display_name":"cathepsin K","score":0.7419999837875366},{"id":"https://openalex.org/keywords/cathepsin-s","display_name":"cathepsin S","score":0.9430000185966492},{"id":"https://openalex.org/keywords/cathepsin-b","display_name":"cathepsin B","score":0.9869999885559082},{"id":"https://openalex.org/keywords/target-fishing","display_name":"target fishing","score":0.6060000061988831},{"id":"https://openalex.org/keywords/metalloproteinases","display_name":"metalloproteinases","score":0.6949999928474426},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.39500001072883606},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.8090000152587891},{"id":"https://openalex.org/keywords/enzyme-activity-assay","display_name":"enzyme activity assay","score":0.546999990940094}],"concepts":[{"id":"https://openalex.org/C15708023","wikidata":"https://www.wikidata.org/wiki/Q80083","display_name":"Humanities","level":1,"score":0.3611103892326355},{"id":"https://openalex.org/C142362112","wikidata":"https://www.wikidata.org/wiki/Q735","display_name":"Art","level":0,"score":0.2627115845680237}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.11606/d.75.2025.tde-07072025-110805","doi":"https://doi.org/10.11606/d.75.2025.tde-07072025-110805","is_oa":true,"landing_page_url":"https://doi.org/10.11606/d.75.2025.tde-07072025-110805","pdf_url":"http://www.teses.usp.br/teses/disponiveis/75/75133/tde-07072025-110805/publico/EdwinLeonelBonillaRozorevisada.pdf","source":{"id":"https://openalex.org/S4377196381","display_name":"Digital Library of Theses and Dissertations  (Universidade de S\u00e3o Paulo)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I17974374","host_organization_name":"Universidade de S\u00e3o Paulo","host_organization_lineage":["https://openalex.org/I17974374"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Universidade de S\u00e3o Paulo","raw_type":"dissertation"},{"id":"pmh:oai:teses.usp.br:tde-07072025-110805","doi":null,"is_oa":false,"landing_page_url":"https://www.teses.usp.br/teses/disponiveis/75/75133/tde-07072025-110805/","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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"instacron:USP","raw_type":"info:eu-repo/semantics/masterThesis"}],"best_oa_location":{"id":"doi:10.11606/d.75.2025.tde-07072025-110805","doi":"https://doi.org/10.11606/d.75.2025.tde-07072025-110805","is_oa":true,"landing_page_url":"https://doi.org/10.11606/d.75.2025.tde-07072025-110805","pdf_url":"http://www.teses.usp.br/teses/disponiveis/75/75133/tde-07072025-110805/publico/EdwinLeonelBonillaRozorevisada.pdf","source":{"id":"https://openalex.org/S4377196381","display_name":"Digital Library of Theses and Dissertations  (Universidade de S\u00e3o Paulo)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I17974374","host_organization_name":"Universidade de S\u00e3o Paulo","host_organization_lineage":["https://openalex.org/I17974374"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Universidade de S\u00e3o Paulo","raw_type":"dissertation"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4412198331.pdf","grobid_xml":"https://content.openalex.org/works/W4412198331.grobid-xml"},"referenced_works_count":169,"referenced_works":["https://openalex.org/W32011824","https://openalex.org/W90217597","https://openalex.org/W102304268","https://openalex.org/W1505905194","https://openalex.org/W1510054038","https://openalex.org/W1584346353","https://openalex.org/W1653739410","https://openalex.org/W1964415617","https://openalex.org/W1965838279","https://openalex.org/W1968984443","https://openalex.org/W1970473265","https://openalex.org/W1974474435","https://openalex.org/W1979338861","https://openalex.org/W1979914800","https://openalex.org/W1979972501","https://openalex.org/W1980996405","https://openalex.org/W1983478747","https://openalex.org/W1985469117","https://openalex.org/W1987825791","https://openalex.org/W1993403967","https://openalex.org/W1993554808","https://openalex.org/W1993808418","https://openalex.org/W1994349207","https://openalex.org/W2006193439","https://openalex.org/W2010912389","https://openalex.org/W2020914781","https://openalex.org/W2021577368","https://openalex.org/W2025252058","https://openalex.org/W2029667189","https://openalex.org/W2029973730","https://openalex.org/W2030470971","https://openalex.org/W2034537627","https://openalex.org/W2047620292","https://openalex.org/W2051060071","https://openalex.org/W2051367524","https://openalex.org/W2053013603","https://openalex.org/W2053304263","https://openalex.org/W2054722401","https://openalex.org/W2055147198","https://openalex.org/W2060078291","https://openalex.org/W2061583504","https://openalex.org/W2063572236","https://openalex.org/W2065072232","https://openalex.org/W2071359561","https://openalex.org/W2075729810","https://openalex.org/W2079191076","https://openalex.org/W2079199763","https://openalex.org/W2081242643","https://openalex.org/W2085695161","https://openalex.org/W2086201428","https://openalex.org/W2088632292","https://openalex.org/W2096951773","https://openalex.org/W2098530568","https://openalex.org/W2100987758","https://openalex.org/W2103027603","https://openalex.org/W2108028848","https://openalex.org/W2110063674","https://openalex.org/W2118292625","https://openalex.org/W2118567061","https://openalex.org/W2118812289","https://openalex.org/W2120717049","https://openalex.org/W2127364853","https://openalex.org/W2128234024","https://openalex.org/W2130479394","https://openalex.org/W2132629607","https://openalex.org/W2136244824","https://openalex.org/W2136830750","https://openalex.org/W2139362074","https://openalex.org/W2140422547","https://openalex.org/W2151357092","https://openalex.org/W2154670681","https://openalex.org/W2156179144","https://openalex.org/W2159356452","https://openalex.org/W2162011385","https://openalex.org/W2166753714","https://openalex.org/W2167212630","https://openalex.org/W2171482501","https://openalex.org/W2176714462","https://openalex.org/W2179425537","https://openalex.org/W2181278642","https://openalex.org/W2211224366","https://openalex.org/W2310485690","https://openalex.org/W2318311899","https://openalex.org/W2521598206","https://openalex.org/W2545511601","https://openalex.org/W2554203327","https://openalex.org/W2555870966","https://openalex.org/W2578119541","https://openalex.org/W2588193371","https://openalex.org/W2619948933","https://openalex.org/W2724683231","https://openalex.org/W2769449671","https://openalex.org/W2781816753","https://openalex.org/W2790733063","https://openalex.org/W2793534579","https://openalex.org/W2793951981","https://openalex.org/W2794940806","https://openalex.org/W2799357439","https://openalex.org/W2804163281","https://openalex.org/W2885622767","https://openalex.org/W2892113269","https://openalex.org/W2892573831","https://openalex.org/W2893390189","https://openalex.org/W2905261310","https://openalex.org/W2912355354","https://openalex.org/W2912809915","https://openalex.org/W2921473648","https://openalex.org/W2945297971","https://openalex.org/W2946412700","https://openalex.org/W2954094311","https://openalex.org/W2959475294","https://openalex.org/W2964899800","https://openalex.org/W2967420157","https://openalex.org/W2971801381","https://openalex.org/W2972432158","https://openalex.org/W2981198756","https://openalex.org/W2989052455","https://openalex.org/W2992964285","https://openalex.org/W2995663437","https://openalex.org/W2999342780","https://openalex.org/W3000643563","https://openalex.org/W3005200766","https://openalex.org/W3009999522","https://openalex.org/W3017154096","https://openalex.org/W3022251776","https://openalex.org/W3041901315","https://openalex.org/W3084458619","https://openalex.org/W3090513030","https://openalex.org/W3105977442","https://openalex.org/W3117437033","https://openalex.org/W3121651743","https://openalex.org/W3128300990","https://openalex.org/W3132259578","https://openalex.org/W3138141223","https://openalex.org/W3159367566","https://openalex.org/W3172747904","https://openalex.org/W3185968717","https://openalex.org/W3188156895","https://openalex.org/W3193489634","https://openalex.org/W3194677178","https://openalex.org/W3200787894","https://openalex.org/W3214963266","https://openalex.org/W4206206536","https://openalex.org/W4210860438","https://openalex.org/W4213074634","https://openalex.org/W4221096222","https://openalex.org/W4224285099","https://openalex.org/W4239761798","https://openalex.org/W4283013935","https://openalex.org/W4283331795","https://openalex.org/W4283395020","https://openalex.org/W4293582956","https://openalex.org/W4297193003","https://openalex.org/W4307120474","https://openalex.org/W4307344393","https://openalex.org/W4313259721","https://openalex.org/W4322719792","https://openalex.org/W4323055203","https://openalex.org/W4367049415","https://openalex.org/W4367297262","https://openalex.org/W4385330109","https://openalex.org/W4385857439","https://openalex.org/W4385950555","https://openalex.org/W4397042806","https://openalex.org/W4399094818","https://openalex.org/W4399497247","https://openalex.org/W4400087483","https://openalex.org/W4400533531","https://openalex.org/W4417112374"],"related_works":["https://openalex.org/W7120417117","https://openalex.org/W7120771270","https://openalex.org/W7120771557","https://openalex.org/W7120565619","https://openalex.org/W3174573710","https://openalex.org/W7120583101","https://openalex.org/W1997143618","https://openalex.org/W2000361762","https://openalex.org/W2056294481","https://openalex.org/W2068898199"],"abstract_inverted_index":{"me":[0,23,48,59,100],"ouvir,":[1],"mesmo":[2],"sem":[3,86],"entender":[4],"nada.Aos":[5],"meus":[6],"amigos":[7],"da":[8,64,289],"Col\u00f4mbia,":[9],"Yeison,":[10],"Josu\u00e9,":[11],"Kerly,":[12],"Melissa":[13],"e":[14,36,69,111,120,135,163,196,239,264,286,331,373,396],"Juliana,":[15],"muito":[16],"obrigado":[17],"por":[18,32,37,46,58,98,174,377],"todo":[19],"o":[20,62,165,204,268,281,287,327,350,353],"apoio":[21,34],"que":[22,28,61,145,188,244,267,277,302,351,358,389],"deram":[24],"nos":[25,307,315],"momentos":[26],"em":[27,39,51,151,225,253],"eu":[29],"queria":[30],"desistir.Agrade\u00e7o":[31],"esse":[33],"incondicional":[35],"acreditarem":[38],"mim.Ao":[40],"meu":[41],"ex-orientador,":[42],"Prof.":[43],"Dr.":[44],"Elkin,":[45],"ter":[47,99],"incentivado,":[49],"l\u00e1":[50],"2020,":[52],"a":[53,87,127,197,221,255,278,295,303,382,385,416],"come\u00e7ar":[54],"minha":[55],"carreira":[56],"acad\u00eamica.Obrigado":[57],"mostrar":[60],"caminho":[63],"ci\u00eancia":[65],"pode":[66],"ser":[67],"f\u00e1cil":[68],"divertido.O":[70],"pequeno":[71],"gafanhoto":[72],"est\u00e1":[73,310],"finalmente":[74],"alcan\u00e7ando":[75],"todos":[76],"aqueles":[77],"sonhos.Tamb\u00e9m":[78],"sou":[79],"grato":[80],"\u00e0":[81],"CAPES":[82],"pela":[83],"bolsa":[84],"acad\u00eamica,":[85],"qual":[88],"isso":[89],"n\u00e3o":[90,147,189],"teria":[91],"sido":[92,149],"poss\u00edvel.Da":[93],"mesma":[94],"forma,":[95],"ao":[96,313],"IQSC,":[97],"proporcionado":[101],"um":[102,181,360],"ambiente":[103],"de":[104,108,115,123,137,153,155,176,178,183,192,199,206,211,218,236,258,324,329,335],"trabalho":[105],"extraordin\u00e1rio,":[106],"repleto":[107],"pessoas":[109],"capacitadas":[110],"profissionais.RESUMO":[112],"O":[113],"grupo":[114,269],"pesquisa":[116],"j\u00e1":[117],"planejou,":[118],"sintetizou":[119],"validou":[121],"mais":[122,230],"800":[124],"compostos":[125,144,171,215,246,308,371,409],"direcionados":[126],"enzimas":[128],"como":[129,260],"catepsinas":[130],"L":[131],"(CTSL),":[132],"K,":[133],"S,":[134],"B":[136],"humanos.Com":[138],"base":[139],"nesse":[140],"acervo,":[141],"selecionamos":[142],"sete":[143],"ainda":[146],"haviam":[148],"avaliados":[150],"estudos":[152,210],"perfil":[154,167,205,328],"seletividade":[156,248,417],"para":[157,220,250,273,294,380,418],"identificar":[158,164],"poss\u00edveis":[159,412],"novos":[160],"alvos":[161,344,413],"macromoleculares":[162,345],"seu":[166],"bioativo.A":[168],"sele\u00e7\u00e3o":[169],"dos":[170,305,333,408],"foi":[172,300],"realizada":[173],"meio":[175],"minera\u00e7\u00e3o":[177],"dados,":[179],"utilizando":[180,214],"banco":[182],"dados":[184,191],"interno.Foram":[185],"selecionadas":[186],"mol\u00e9culas":[187,364],"possu\u00edam":[190],"ensaios":[193,240],"bioqu\u00edmicos":[194],"pr\u00e9vios":[195],"presen\u00e7a":[198],"caracter\u00edsticas":[200],"estruturais":[201],"espec\u00edficas.Para":[202],"elucidar":[203],"seletividade,":[207,275],"foram":[208,375],"conduzidos":[209],"target":[212,348],"fishing":[213],"com":[216],"valores":[217],"pKi":[219],"CTSL":[222],"previamente":[223],"determinados":[224],"nosso":[226],"grupo.Posteriormente,":[227],"realizaram-se":[228],"an\u00e1lises":[229],"detalhadas,":[231],"incluindo":[232],"docking":[233,356],"molecular,":[234,357],"simula\u00e7\u00f5es":[235],"din\u00e2mica":[237,378],"molecular":[238,379],"enzim\u00e1ticos.Os":[241],"resultados":[242],"indicaram":[243],"os":[245],"apresentam":[247],"significativa":[249,326],"ciste\u00edno":[251,420],"proteases":[252],"compara\u00e7\u00e3o":[254],"outras":[256],"classes":[257],"proteases,":[259,322],"as":[261,265,419],"metaloproteases":[262],"(MMPs)":[263],"liases.Observou-se":[266],"reativo":[270],"\u00e9":[271],"determinante":[272],"essa":[274],"sendo":[276],"dist\u00e2ncia":[279],"entre":[280,392],"carbono":[282],"eletrof\u00edlico":[283],"do":[284,355],"ligante":[285],"enxofre":[288],"ciste\u00edna":[290],"se":[291],"mostrou":[292],"crucial":[293],"inibi\u00e7\u00e3o":[296,330],"efetiva":[297],"das":[298,321,363,368],"catepsinas.Ademais,":[299],"verificado":[301],"distribui\u00e7\u00e3o":[304],"substituintes":[306],"estudados":[309],"diretamente":[311],"relacionada":[312],"posicionamento":[314,361],"subs\u00edtios":[316],"presentes":[317],"no":[318,347,365],"s\u00edtio":[319,366],"ativo":[320,367],"influenciando":[323],"forma":[325],"seletividade.Nenhum":[332],"derivados":[334],"dipeptidil":[336],"nitrila":[337],"apresentou":[338],"atividade":[339],"in":[340,394,398],"vitro":[341,395],"frente":[342,384,410],"aos":[343,411],"selecionados":[346],"fishing,":[349],"confirmou":[352],"resultado":[354],"indicava":[359],"inadequado":[362],"enzimas.Finalmente,":[369],"dois":[370],"(1031":[372],"1025)":[374],"analisados":[376],"diferenciar":[381],"pot\u00eancia":[383,393],"catepsina":[386],"L,":[387],"demonstrando":[388,415],"houve":[390],"rela\u00e7\u00e3o":[391],"conforma\u00e7\u00e3o":[397],"silico.Assim,":[399],"este":[400],"m\u00e9todo":[401],"computacional":[402],"multin\u00edvel":[403],"demonstrou":[404],"uma":[405],"adequada":[406],"filtragem":[407],"macromoleculares,":[414],"catepsinas.":[421]},"counts_by_year":[],"updated_date":"2026-11-06T12:05:46.655746","created_date":"2025-10-10T00:00:00"}