{"id":"https://openalex.org/W2780878342","doi":null,"title":"Modelagem molecular no estudo das intera\u00e7\u00f5es receptor-ligante e no desenho racional de inibidores da bioss\u00edntese de petrobactina em Bacillus Anthracis deidroshikimato desidratase como alvo de novas terapias anti-antraz","display_name":"Modelagem molecular no estudo das intera\u00e7\u00f5es receptor-ligante e no desenho racional de inibidores da bioss\u00edntese de petrobactina em Bacillus Anthracis deidroshikimato desidratase como alvo de novas terapias anti-antraz","publication_year":2017,"publication_date":"2017-01-01","ids":{"openalex":"https://openalex.org/W2780878342","mag":"2780878342"},"language":"pt","primary_location":{"id":"pmh:oai:americanae.aecid.es:3155966","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/10183/171726","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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"reponame:Biblioteca Digital de Teses e Disserta\u00e7\u00f5es da UFRGS","raw_type":"info:eu-repo/semantics/masterThesis"},"volume":null,"type":"dissertation","is_traditional":true,"indexed_in":[],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"http://hdl.handle.net/10183/171726","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5089560955","display_name":"\u00cdcaro A. Simon","orcid":"https://orcid.org/0000-0003-4550-4248","observed_orcids":["https://orcid.org/0000-0003-4550-4248"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"I Sim\u00f3n","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0003-4550-4248","affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5089560955"],"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9369999766349792,"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"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9369999766349792,"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/T11515","display_name":"Bacillus and Francisella bacterial research","score":0.030500000342726707,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.004900000058114529,"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/bacillus-anthracis","display_name":"Bacillus anthracis","score":0.972000002861023},{"id":"https://openalex.org/keywords/anthrax","display_name":"anthrax","score":0.7450000047683716},{"id":"https://openalex.org/keywords/enzyme-inhibitors","display_name":"enzyme inhibitors","score":0.6079999804496765},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.7480000257492065},{"id":"https://openalex.org/keywords/ensemble-docking","display_name":"ensemble docking","score":0.7919999957084656},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"molecular dynamics","score":0.8379999995231628},{"id":"https://openalex.org/keywords/protein-flexibility","display_name":"protein flexibility","score":0.5699999928474426},{"id":"https://openalex.org/keywords/active-site-conformation","display_name":"active site conformation","score":0.5270000100135803},{"id":"https://openalex.org/keywords/3-4-dihydroxybenzaldehyde","display_name":"3,4-dihydroxybenzaldehyde","score":0.7559999823570251},{"id":"https://openalex.org/keywords/iron-acquisition","display_name":"iron acquisition","score":0.5820000171661377},{"id":"https://openalex.org/keywords/bioterrorism-agents","display_name":"bioterrorism agents","score":0.5090000033378601}],"concepts":[{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.44375860691070557},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4144870638847351},{"id":"https://openalex.org/C153911025","wikidata":"https://www.wikidata.org/wiki/Q7202","display_name":"Molecular biology","level":1,"score":0.32183602452278137},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.22653254866600037}],"mesh":[],"locations_count":4,"locations":[{"id":"pmh:oai:americanae.aecid.es:3155966","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/10183/171726","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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"reponame:Biblioteca Digital de Teses e Disserta\u00e7\u00f5es da UFRGS","raw_type":"info:eu-repo/semantics/masterThesis"},{"id":"pmh:oai:www.lume.ufrgs.br:10183/171726","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/10183/171726","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":"instacron:UFRGS","raw_type":"info:eu-repo/semantics/masterThesis"},{"id":"pmh:oai:lume.ufrgs.br:10183/171726","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/10183/171726","pdf_url":"http://hdl.handle.net/10183/171726","source":{"id":"https://openalex.org/S4306401468","display_name":"Lume (Universidade Federal do Rio Grande do Sul)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210097146","host_organization_name":"Hospital de Cl\u00ednicas de Porto Alegre","host_organization_lineage":["https://openalex.org/I4210097146"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-sa","license_id":"https://openalex.org/licenses/cc-by-nc-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Disserta\u00e7\u00e3o"},{"id":"mag:2780878342","doi":null,"is_oa":false,"landing_page_url":"https://lume.ufrgs.br/bitstream/10183/171726/1/001056246.pdf","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"pmh:oai:americanae.aecid.es:3155966","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/10183/171726","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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"reponame:Biblioteca Digital de Teses e Disserta\u00e7\u00f5es da UFRGS","raw_type":"info:eu-repo/semantics/masterThesis"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2780878342.pdf","grobid_xml":"https://content.openalex.org/works/W2780878342.grobid-xml"},"referenced_works_count":66,"referenced_works":["https://openalex.org/W240697246","https://openalex.org/W1485153163","https://openalex.org/W1517622624","https://openalex.org/W1657518708","https://openalex.org/W1966325086","https://openalex.org/W1970697235","https://openalex.org/W1977508498","https://openalex.org/W1977813101","https://openalex.org/W1981021420","https://openalex.org/W1986240377","https://openalex.org/W1990289389","https://openalex.org/W1992947643","https://openalex.org/W1996180611","https://openalex.org/W1998344636","https://openalex.org/W2000971599","https://openalex.org/W2009356149","https://openalex.org/W2010728191","https://openalex.org/W2015732610","https://openalex.org/W2028835439","https://openalex.org/W2029451705","https://openalex.org/W2031458021","https://openalex.org/W2037535298","https://openalex.org/W2041410707","https://openalex.org/W2045683699","https://openalex.org/W2057477511","https://openalex.org/W2060079863","https://openalex.org/W2062348077","https://openalex.org/W2067174909","https://openalex.org/W2069123478","https://openalex.org/W2072180710","https://openalex.org/W2072834264","https://openalex.org/W2074631079","https://openalex.org/W2075464102","https://openalex.org/W2081693079","https://openalex.org/W2084560483","https://openalex.org/W2105591215","https://openalex.org/W2105668062","https://openalex.org/W2110670930","https://openalex.org/W2111766321","https://openalex.org/W2122199548","https://openalex.org/W2127522551","https://openalex.org/W2134967712","https://openalex.org/W2136369914","https://openalex.org/W2140794223","https://openalex.org/W2143225615","https://openalex.org/W2144146027","https://openalex.org/W2145991250","https://openalex.org/W2147993766","https://openalex.org/W2149302140","https://openalex.org/W2152630148","https://openalex.org/W2153387948","https://openalex.org/W2154586372","https://openalex.org/W2160544821","https://openalex.org/W2162166182","https://openalex.org/W2169678694","https://openalex.org/W2179036997","https://openalex.org/W2295903120","https://openalex.org/W2330799739","https://openalex.org/W2334483166","https://openalex.org/W2398111137","https://openalex.org/W2402625670","https://openalex.org/W2513014854","https://openalex.org/W2518071160","https://openalex.org/W2574997685","https://openalex.org/W4241977024","https://openalex.org/W4249235188"],"related_works":["https://openalex.org/W2804476775","https://openalex.org/W7032889572","https://openalex.org/W7120734737","https://openalex.org/W1551014454","https://openalex.org/W2468164240","https://openalex.org/W2042745579","https://openalex.org/W2591915251","https://openalex.org/W2073525220","https://openalex.org/W1589208267","https://openalex.org/W1990760497"],"abstract_inverted_index":{"O":[0,95,317],"antraz":[1],"\u00e9":[2,66],"uma":[3,9,24,69,192,258,434],"doen\u00e7a":[4],"infecciosa":[5],"aguda":[6],"grave,":[7],"com":[8,100,112,254,343,357,400,408,424,430],"taxa":[10],"de":[11,42,48,74,97,120,160,166,176,184,208,218,234,244,257,260,262,326,337,385,421],"mortalidade":[12],"superior":[13],"a":[14,46,221,232,255,284,291,300,309,330,332,352,383,388,409,417],"90%":[15],"em":[16,153,178,206,320],"sua":[17],"forma":[18,207],"respirat\u00f3ria,":[19],"causada":[20],"pelo":[21],"Bacillus":[22,439],"anthracis,":[23],"bact\u00e9ria":[25],"altamente":[26],"virulenta,":[27],"que":[28,33,188,210,224,239],"est\u00e1":[29],"desenvolvendo":[30],"resist\u00eancia":[31],"e":[32,40,61,91,126,163,174,230,267,283,290,299,302,308,339,347,361,375,416,426,429],"tem":[34],"potencial":[35,431],"aplica\u00e7\u00e3o":[36,432],"como":[37,433],"arma":[38],"biol\u00f3gica":[39],"agente":[41],"bioterrorismo.":[43],"Nesse":[44],"trabalho,":[45],"inibi\u00e7\u00e3o":[47,410],"deidroshikimato":[49],"desidratase":[50],"do":[51,150,199,228,269,278,390],"B.":[52,81],"anthracis":[53,82],"foi":[54],"estuda":[55],"por":[56,68],"meio":[57],"docking,":[58],"din\u00e2mica":[59,185,327],"molecular":[60,186,328],"ensemble":[62,318],"docking.":[63],"Essa":[64],"enzima":[65,108,412],"respons\u00e1vel":[67],"etapa":[70],"chave":[71],"na":[72,104,148,379],"bioss\u00edntese":[73],"petrobactina,":[75],"mol\u00e9cula":[76],"atrav\u00e9s":[77],"da":[78,107,204],"qual":[79],"o":[80,211,226,240,287,296,305,393,414,438],"adquire":[83],"ferro":[84],"\u2013":[85],"micronutriente":[86],"essencial":[87],"para":[88,392],"seu":[89,200],"desenvolvimento":[90],"prolifera\u00e7\u00e3o":[92],"no":[93,139,314],"hospedeiro.":[94],"docking":[96,167,319,338,394],"25":[98],"compostos":[99],"a\u00e7\u00e3o":[101],"inibit\u00f3ria":[102,250,341],"conhecida":[103],"estrutura":[105,205,380],"cristalogr\u00e1fica":[106],"indicou":[109],"intera\u00e7\u00f5es":[110],"importantes":[111],"os":[113,164,265,335,366],"res\u00edduos":[114,268],"His144,":[115,310],"His175,":[116],"Phe211,":[117],"Tyr217":[118],"(liga\u00e7\u00f5es":[119],"hidrog\u00eanio),":[121],"Arg102":[122,292],"(ponte":[123,293],"salina),":[124],"His144":[125],"Phe255":[127],"(intera\u00e7\u00f5es":[128],"\u03c0-\u03c0).":[129],"Ligantes":[130],"estruturalmente":[131],"semelhantes":[132],"ao":[133,181],"cristalogr\u00e1fico":[134,242],"(3,4-DHBA)":[135],"foram":[136,146],"docados":[137,147],"adequadamente":[138],"s\u00edtio":[140,201,229,241,270],"ativo,":[141,202,271],"enquanto":[142],"ligantes":[143,219,235,266,282,355,368],"mais":[144,236,369,403],"volumosos":[145],"entrada":[149,233],"s\u00edtio,":[151],"resultando":[152],"baixa":[154],"correla\u00e7\u00e3o":[155,333],"entre":[156,264,275,286,295,304,334],"as":[157,273],"energias":[158],"livres":[159],"liga\u00e7\u00e3o":[161],"experimentais":[162],"escores":[165,336],"(R\u00b2":[168],"=":[169,172,345,349,359,363,373,377],"0,1295;":[170],"R-Pearson":[171,348,362,376],"0,360)":[173],"desvios":[175],"23%,":[177],"m\u00e9dia,":[179],"frente":[180],"experimental.":[182],"Simula\u00e7\u00f5es":[183],"mostraram":[187],"essa":[189,401],"prote\u00edna":[190],"apresenta":[191],"grande":[193],"rigidez":[194],"estrutural":[195],"intr\u00ednseca,":[196],"por\u00e9m":[197],"por\u00e7\u00f5es":[198],"sobretudo":[203],"la\u00e7o":[209],"recobre,":[212],"apresentaram":[213],"flexibilidade":[214,389],"significativa.":[215],"A":[216,248],"presen\u00e7a":[217],"induz":[220],"altera\u00e7\u00f5es":[222],"conformacionais":[223],"proporcionam":[225],"alargamento":[227],"permitem":[231],"volumosos,":[237],"indicando":[238],"era,":[243],"fato,":[245],"muito":[246],"restrito.":[247],"atividade":[249,340],"aparenta":[251],"estar":[252],"relacionada":[253],"forma\u00e7\u00e3o":[256],"rede":[259],"liga\u00e7\u00f5es":[261],"hidrog\u00eanio":[263],"sendo":[272],"principais":[274],"grupos":[276],"3-OH":[277],"anel":[279],"arom\u00e1tico":[280],"dos":[281,354,405],"His175;":[285],"grupo":[288,297,306],"carbox\u00edlico":[289],"salina);":[294],"4-OH":[298],"Phe211":[301],"principalmente":[303],"5-OH":[307],"um":[311],"res\u00edduo":[312],"importante":[313],"mecanismo":[315],"enzim\u00e1tico.":[316],"tr\u00eas":[321],"estruturas":[322],"extra\u00eddas":[323],"das":[324],"simula\u00e7\u00f5es":[325],"permitiu":[329],"aprimorar":[331],"experimental,":[342],"R\u00b2":[344,358,372],"0,363":[346],"0,602":[350],"considerando":[351],"totalidade":[353],"ou":[356],"0,8157":[360],"0,903":[364],"considerando-se":[365],"dez":[367],"potentes":[370],"(contra":[371],"0,5683":[374],"0,754":[378],"cristalogr\u00e1fica),":[381],"evidenciando":[382],"necessidade":[384],"se":[386],"considerar":[387],"receptor":[391],"adequado.":[395],"Esse":[396],"modelo":[397],"linear":[398],"juntamente":[399],"compreens\u00e3o":[402],"profunda":[404],"mecanismos":[406],"relacionados":[407],"dessa":[411],"permitir\u00e3o":[413],"desenho":[415],"triagem":[418],"in":[419],"silico":[420],"novas":[422],"mol\u00e9culas":[423],"pot\u00eancia":[425],"seletividade":[427],"aprimoradas":[428],"nova":[435],"terapia":[436],"contra":[437],"anthracis.":[440]},"counts_by_year":[],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2018-01-05T00:00:00"}
