{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T17:30:53Z","timestamp":1791307853267,"version":"4.3.1"},"reference-count":55,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2015,7,1]],"date-time":"2015-07-01T00:00:00Z","timestamp":1435708800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2016,4,29]],"date-time":"2016-04-29T00:00:00Z","timestamp":1461888000000},"content-version":"vor","delay-in-days":303,"URL":"https:\/\/www.elsevier.com\/open-access\/userlicense\/1.0\/"}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Toxicon"],"published-print":{"date-parts":[[2015,7]]},"DOI":"10.1016\/j.toxicon.2015.04.003","type":"journal-article","created":{"date-parts":[[2015,4,28]],"date-time":"2015-04-28T01:18:52Z","timestamp":1430183932000},"page":"11-18","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":26,"special_numbering":"C","title":["Homology modeling, vasorelaxant and bradykinin-potentiating activities of a novel hypotensin found in the scorpion venom from Tityus stigmurus"],"prefix":"10.1016","volume":"101","author":[{"given":"Richele J.A.","family":"Machado","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Le\u00f4nidas G.M.","family":"Junior","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Norberto K.V.","family":"Monteiro","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Arn\u00f3bio A.","family":"Silva-J\u00fanior","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fernanda C.V.","family":"Portaro","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Euz\u00e9bio G.","family":"Barbosa","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Valdir A.","family":"Braga","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Matheus F.","family":"Fernandes-Pedrosa","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.toxicon.2015.04.003_bib1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1186\/1471-2164-13-362","article-title":"Profiling the resting venom gland of the scorpion Tityus stigmurus through a transcriptomic survey","volume":"13","author":"Almeida","year":"2012","journal-title":"BMC Genomics"},{"key":"10.1016\/j.toxicon.2015.04.003_bib2","doi-asserted-by":"crossref","first-page":"403","DOI":"10.1016\/S0022-2836(05)80360-2","article-title":"Basic local alignment search tool","volume":"215","author":"Altschul","year":"1990","journal-title":"J.\u00a0Mol."},{"key":"10.1016\/j.toxicon.2015.04.003_bib3","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/j.toxicon.2013.07.016","article-title":"Isolation, homology modeling and renal effects of a C-type natriuretic peptide from the venom of the Brazilian yellow scorpion (Tityus serrulatus)","volume":"74","author":"Alves","year":"2013","journal-title":"Toxicon"},{"key":"10.1016\/j.toxicon.2015.04.003_bib4","doi-asserted-by":"crossref","first-page":"8519","DOI":"10.1021\/bi9928905","article-title":"Peptidase specificity characterization of c- and n-terminal catalytic sites of","volume":"39","author":"Araujo","year":"2000","journal-title":"Biochemistry"},{"key":"10.1016\/j.toxicon.2015.04.003_bib5","doi-asserted-by":"crossref","first-page":"21267","DOI":"10.1074\/jbc.M112.448134","article-title":"Structure-function studies of the staphylococcal methicillin resistance antirepressor MecR2","volume":"288","author":"Ar\u00eade","year":"2013","journal-title":"J.\u00a0Biol. Chem."},{"key":"10.1016\/j.toxicon.2015.04.003_bib6","doi-asserted-by":"crossref","first-page":"147","DOI":"10.1016\/j.cbpc.2006.12.004","article-title":"Proteomic analysis of the venom from the scorpion Tityus stigmurus: biochemical and physiological comparison with other Tityus species","volume":"146","author":"Batista","year":"2007","journal-title":"Comp. Biochem. Physiol. C. Toxicol. Pharmacol."},{"key":"10.1016\/j.toxicon.2015.04.003_bib7","doi-asserted-by":"crossref","first-page":"1070","DOI":"10.1107\/S1744309111029009","article-title":"Inhibitor-bound complexes of dihydrofolate reductase-thymidylate synthase from Babesia bovis","volume":"67","author":"Begley","year":"2011","journal-title":"Acta Crystallogr. Sect. F. Struct. Biol. Cryst. Commun."},{"key":"10.1016\/j.toxicon.2015.04.003_bib8","doi-asserted-by":"crossref","first-page":"261","DOI":"10.1002\/prot.21715","article-title":"QMEAN: a comprehensive scoring function for model quality assessment","volume":"71","author":"Benkert","year":"2008","journal-title":"Proteins Struct. Funct. Bioinform."},{"key":"10.1016\/j.toxicon.2015.04.003_bib9","doi-asserted-by":"crossref","first-page":"3684","DOI":"10.1063\/1.448118","article-title":"Molecular dynamics with coupling to an external bath","volume":"81","author":"Berendsen","year":"1984","journal-title":"J.\u00a0Chem. Phys."},{"key":"10.1016\/j.toxicon.2015.04.003_bib10","doi-asserted-by":"crossref","first-page":"319","DOI":"10.1111\/j.1432-1033.1977.tb11885.x","article-title":"The protein data bank","volume":"80","author":"Bernstein","year":"1977","journal-title":"Eur. J. Biochem."},{"key":"10.1016\/j.toxicon.2015.04.003_bib11","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1002\/jcc.540040211","article-title":"CHARMM: a program for macromolecular energy, minimization, and dynamics calculations","volume":"4","author":"Brooks","year":"1983","journal-title":"J.\u00a0Comput. Chem."},{"key":"10.1016\/j.toxicon.2015.04.003_bib12","doi-asserted-by":"crossref","first-page":"12","DOI":"10.1107\/S0907444909042073","article-title":"MolProbity: all-atom structure validation for macromolecular crystallography","volume":"66","author":"Chen","year":"2010","journal-title":"Acta Crystallogr. D. Biol. Crystallogr."},{"key":"10.1016\/j.toxicon.2015.04.003_bib13","doi-asserted-by":"crossref","first-page":"515","DOI":"10.1016\/j.peptides.2006.10.002","article-title":"Isolation and characterization of a novel bradykinin potentiating peptide (BPP) from the skin secretion of Phyllomedusa hypochondrialis","volume":"28","author":"Concei\u00e7\u00e3o","year":"2007","journal-title":"Peptides"},{"key":"10.1016\/j.toxicon.2015.04.003_bib14","doi-asserted-by":"crossref","first-page":"R55","DOI":"10.1016\/S0969-2126(99)80033-1","article-title":"New tricks for modelers from the crystallography toolkit: the particle mesh Ewald algorithm and its use in nucleic acid simulations","volume":"7","author":"Darden","year":"2014","journal-title":"Structure"},{"key":"10.1016\/j.toxicon.2015.04.003_bib15","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.toxicon.2007.08.018","article-title":"Southern African scorpion toxins: an overview","volume":"51","author":"Du Plessis","year":"2008","journal-title":"Toxicon"},{"key":"10.1016\/j.toxicon.2015.04.003_bib16","doi-asserted-by":"crossref","first-page":"1999","DOI":"10.1002\/jcc.10349","article-title":"A\u00a0point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations","volume":"24","author":"Duan","year":"2003","journal-title":"J.\u00a0Comput. Chem."},{"key":"10.1016\/j.toxicon.2015.04.003_bib17","doi-asserted-by":"crossref","first-page":"941","DOI":"10.1016\/0041-0101(93)90253-F","article-title":"Peptide T, a novel bradykinin potentiator isolated from Tityus serrulatus scorpion venom","volume":"31","author":"Ferreira","year":"1993","journal-title":"Toxicon"},{"key":"10.1016\/j.toxicon.2015.04.003_bib18","doi-asserted-by":"crossref","first-page":"2583","DOI":"10.1021\/bi00815a005","article-title":"Isolation of bradykinin-potentiating peptides from Bothrops jararaca venom","volume":"9","author":"Ferreira","year":"1970","journal-title":"Biochemistry"},{"key":"10.1016\/j.toxicon.2015.04.003_bib19","doi-asserted-by":"crossref","first-page":"170","DOI":"10.1016\/j.ejphar.2012.06.043","article-title":"The 2-nitrate-1,3-dibuthoxypropan, a new nitric oxide donor, induces vasorelaxation in mesenteric arteries of the rat","volume":"690","author":"Fran\u00e7a-Silva","year":"2012","journal-title":"Eur. J. Pharmacol."},{"key":"10.1016\/j.toxicon.2015.04.003_bib20","doi-asserted-by":"crossref","first-page":"1784","DOI":"10.1016\/j.biochi.2013.06.003","article-title":"Two peptides, TsAP-1 and TsAP-2, from the venom of the Brazilian yellow scorpion, Tityus serrulatus: evaluation of their antimicrobial and anticancer activities","volume":"95","author":"Guo","year":"2013","journal-title":"Biochimie"},{"key":"10.1016\/j.toxicon.2015.04.003_bib21","doi-asserted-by":"crossref","first-page":"1463","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H","article-title":"LINCS: a linear constraint solver for molecular simulations","volume":"18","author":"Hess","year":"1997","journal-title":"J.\u00a0Comput. Chem."},{"key":"10.1016\/j.toxicon.2015.04.003_bib22","doi-asserted-by":"crossref","first-page":"173","DOI":"10.1016\/j.coph.2008.11.007","article-title":"The application of toxins and venoms to cardiovascular drug discovery","volume":"9","author":"Hodgson","year":"2009","journal-title":"Curr. Opin. Pharmacol."},{"key":"10.1016\/j.toxicon.2015.04.003_bib23","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: visual molecular dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J.\u00a0Mol. Graph"},{"key":"10.1016\/j.toxicon.2015.04.003_bib24","doi-asserted-by":"crossref","first-page":"795","DOI":"10.1124\/jpet.107.120873","article-title":"Do the cardiovascular effects of angiotensin-converting enzyme ( ACE ) I involve ACE-independent mechanisms? new insights from proline-rich peptides of Bothrops jararaca","volume":"322","author":"Ianzer","year":"2007","journal-title":"J.\u00a0Pharmacol. Exp. Ther."},{"key":"10.1016\/j.toxicon.2015.04.003_bib25","doi-asserted-by":"crossref","first-page":"1085","DOI":"10.1016\/j.peptides.2004.04.006","article-title":"Identification of five new bradykinin potentiating peptides (BPPs) from Bothrops jararaca crude venom by using electrospray ionization tandem mass spectrometry after a two-step liquid chromatography","volume":"25","author":"Ianzer","year":"2004","journal-title":"Peptides"},{"key":"10.1016\/j.toxicon.2015.04.003_bib26","doi-asserted-by":"crossref","first-page":"6829","DOI":"10.1128\/JVI.00672-13","article-title":"Structure of severe fever with thrombocytopenia syndrome virus nucleocapsid protein in complex with suramin reveals therapeutic potential","volume":"87","author":"Jiao","year":"2013","journal-title":"J.\u00a0Virol."},{"key":"10.1016\/j.toxicon.2015.04.003_bib27","doi-asserted-by":"crossref","first-page":"32","DOI":"10.1021\/np010323o","article-title":"A\u00a0neutrophil multitarget functional bioassay to detect anti-inflammatory","volume":"65","author":"Johansson","year":"2002","journal-title":"J.\u00a0Nat. Prod."},{"key":"10.1016\/j.toxicon.2015.04.003_bib28","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","article-title":"Comparison of simple potential functions for simulating liquid water","volume":"79","author":"Jorgensen","year":"1983","journal-title":"J.\u00a0Chem. Phys."},{"key":"10.1016\/j.toxicon.2015.04.003_bib29","doi-asserted-by":"crossref","first-page":"363","DOI":"10.1038\/nprot.2009.2","article-title":"Protein structure prediction on the Web: a case study using the Phyre server","volume":"4","author":"Kelley","year":"2009","journal-title":"Nat. Protoc."},{"key":"10.1016\/j.toxicon.2015.04.003_bib30","doi-asserted-by":"crossref","first-page":"2947","DOI":"10.1093\/bioinformatics\/btm404","article-title":"Clustal W and Clustal X version 2.0","volume":"23","author":"Larkin","year":"2007","journal-title":"Bioinformatics"},{"key":"10.1016\/j.toxicon.2015.04.003_bib31","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1107\/S0021889892009944","article-title":"PROCHECK: a program to check the stereochemical quality of protein structures","volume":"26","author":"Laskowski","year":"1993","journal-title":"J.\u00a0Appl. Crystallogr."},{"key":"10.1016\/j.toxicon.2015.04.003_bib32","doi-asserted-by":"crossref","first-page":"790","DOI":"10.1038\/nrd1197","article-title":"Therapeutic potential of venom peptides","volume":"2","author":"Lewis","year":"2003","journal-title":"Nat. Rev. Drug Discov."},{"key":"10.1016\/j.toxicon.2015.04.003_bib33","doi-asserted-by":"crossref","first-page":"437","DOI":"10.1002\/prot.10286","article-title":"Structure validation by C\u03b1 geometry: \u03d5,\u03c8 and C\u03b2 deviation","volume":"50","author":"Lovell","year":"2003","journal-title":"Proteins Struct. Funct. Bioinform."},{"key":"10.1016\/j.toxicon.2015.04.003_bib34","doi-asserted-by":"crossref","first-page":"672","DOI":"10.1590\/S0066-782X2009001200018","article-title":"Preval\u00eancia, Controle e Tratamento da Hipertens\u00e3o Arterial Sist\u00eamica em Nobres \u2013 MT","volume":"93","author":"Maria","year":"2009","journal-title":"Arq. Bras. Cardiol."},{"key":"10.1016\/j.toxicon.2015.04.003_bib35","doi-asserted-by":"crossref","first-page":"124","DOI":"10.1016\/j.peptides.2013.07.016","article-title":"Peptides Proline rich-oligopeptides: diverse mechanisms for antihypertensive action","volume":"48","author":"Morais","year":"2013","journal-title":"Peptides"},{"key":"10.1016\/j.toxicon.2015.04.003_bib36","doi-asserted-by":"crossref","first-page":"4033","DOI":"10.1021\/bi00798a004","article-title":"Angiotensin-converting enzyme inhibitors from the venom of Bothrops jararaca. Isolation, elucidation of structure, and synthesis","volume":"19","author":"Ondetti","year":"1971","journal-title":"Biochemistry"},{"key":"10.1016\/j.toxicon.2015.04.003_bib37","doi-asserted-by":"crossref","first-page":"1154","DOI":"10.1161\/01.HYP.26.6.1154","article-title":"Angiotensin-(1-7) potentiates the hypotensive effect of bradykinin in conscious rats","volume":"26","author":"Paula","year":"1995","journal-title":"Hypertension"},{"key":"10.1016\/j.toxicon.2015.04.003_bib38","doi-asserted-by":"crossref","first-page":"1034","DOI":"10.1002\/rcm.2931","article-title":"Mass spectrometric analysis of the individual variability of Bothrops jararaca venom peptide fraction. Evidence for sex-based variation among the bradykinin-potentiating peptides","volume":"21","author":"Pimenta","year":"2007","journal-title":"Rapid Commun. Mass Spectrom."},{"key":"10.1016\/j.toxicon.2015.04.003_bib39","doi-asserted-by":"crossref","first-page":"S129","DOI":"10.1063\/1.1701475","article-title":"Approximate self-consistent molecular orbital theory. I. Invariant procedures","volume":"43","author":"Pople","year":"1965","journal-title":"J.\u00a0Chem. Phys."},{"key":"10.1016\/j.toxicon.2015.04.003_bib40","doi-asserted-by":"crossref","first-page":"498","DOI":"10.1002\/jcc.10023","article-title":"Improved semiempirical heats of formation through the use of bond and group equivalents","volume":"23","author":"Repasky","year":"2002","journal-title":"J.\u00a0Comput. Chem."},{"key":"10.1016\/j.toxicon.2015.04.003_bib41","doi-asserted-by":"crossref","first-page":"725","DOI":"10.1038\/nprot.2010.5","article-title":"I-TASSER: a unified platform for automated protein structure and function prediction","volume":"5","author":"Roy","year":"2010","journal-title":"Nat. Protoc."},{"key":"10.1016\/j.toxicon.2015.04.003_bib42","doi-asserted-by":"crossref","first-page":"779","DOI":"10.1006\/jmbi.1993.1626","article-title":"Comparative protein modelling by satisfaction of spatial restraints","volume":"234","author":"Sali","year":"1993","journal-title":"J.\u00a0Mol. Biol."},{"key":"10.1016\/j.toxicon.2015.04.003_bib43","doi-asserted-by":"crossref","first-page":"3381","DOI":"10.1093\/nar\/gkg520","article-title":"SWISS-MODEL: an automated protein homology-modeling server","volume":"31","author":"Schwede","year":"2003","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.toxicon.2015.04.003_bib44","doi-asserted-by":"crossref","first-page":"3596","DOI":"10.1021\/jp984217f","article-title":"The GROMOS biomolecular simulation program package","volume":"103","author":"Scott","year":"1999","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"10.1016\/j.toxicon.2015.04.003_bib45","first-page":"45","article-title":"Semiempirical molecular orbital methods","author":"Stewart","year":"1990","journal-title":"Rev. Comput. Chem."},{"key":"10.1016\/j.toxicon.2015.04.003_bib46","doi-asserted-by":"crossref","first-page":"1173","DOI":"10.1007\/s00894-007-0233-4","article-title":"Optimization of parameters for semiempirical methods V: modification of NDDO approximations and application to 70 elements","volume":"13","author":"Stewart","year":"2007","journal-title":"J.\u00a0Mol. Model"},{"key":"10.1016\/j.toxicon.2015.04.003_bib47","doi-asserted-by":"crossref","first-page":"499","DOI":"10.1007\/s00894-008-0299-7","article-title":"Application of the PM6 method to modeling the solid state","volume":"14","author":"Stewart","year":"2008","journal-title":"J.\u00a0Mol. Model"},{"key":"10.1016\/j.toxicon.2015.04.003_bib48","doi-asserted-by":"crossref","first-page":"765","DOI":"10.1007\/s00894-008-0420-y","article-title":"Application of the PM6 method to modeling proteins","volume":"15","author":"Stewart","year":"2009","journal-title":"J.\u00a0Mol. Model"},{"key":"10.1016\/j.toxicon.2015.04.003_bib49","series-title":"MOPAC2012, Stewart Computational Chemistry","author":"Stewart","year":"2012"},{"key":"10.1016\/j.toxicon.2015.04.003_bib50","doi-asserted-by":"crossref","first-page":"2643","DOI":"10.1103\/PhysRevB.31.2643","article-title":"Molecular-dynamics study of atomic motions in water","volume":"31","author":"Toukan","year":"1985","journal-title":"Phys. Rev. B"},{"key":"10.1016\/j.toxicon.2015.04.003_bib51","doi-asserted-by":"crossref","first-page":"1701","DOI":"10.1002\/jcc.20291","article-title":"GROMACS: fast, flexible, and free","volume":"26","author":"Van Der Spoel","year":"2005","journal-title":"J.\u00a0Comput. Chem."},{"key":"10.1016\/j.toxicon.2015.04.003_bib52","doi-asserted-by":"crossref","first-page":"1162","DOI":"10.1016\/j.toxicon.2010.04.006","article-title":"Structure-function studies of Tityus serrulatus Hypotensin-I (TsHpt-I): a new agonist of B(2) kinin receptor","volume":"56","author":"Verano-Braga","year":"2010","journal-title":"Toxicon"},{"key":"10.1016\/j.toxicon.2015.04.003_bib53","doi-asserted-by":"crossref","first-page":"515","DOI":"10.1016\/j.bbrc.2008.04.104","article-title":"Tityus serrulatus hypotensins: a new family of peptides from scorpion venom","volume":"371","author":"Verano-Braga","year":"2008","journal-title":"Biochem. Biophys. Res. Commun."},{"key":"10.1016\/j.toxicon.2015.04.003_bib54","doi-asserted-by":"crossref","first-page":"1703","DOI":"10.1002\/rcm.1973","article-title":"Fast analysis of low molecular mass compounds present in snake venom: identification of ten new pyroglutamate-containing peptides","volume":"19","author":"Wermelinger","year":"2005","journal-title":"Rapid Commun. Mass Spectrom."},{"key":"10.1016\/j.toxicon.2015.04.003_bib55","doi-asserted-by":"crossref","first-page":"497","DOI":"10.1016\/j.toxicon.2011.03.017","article-title":"Toxicon from snake venom toxins to therapeutics \u2013 cardiovascular examples","volume":"59","author":"Yeow","year":"2012","journal-title":"Toxicon"}],"container-title":["Toxicon"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0041010115001002?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0041010115001002?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2018,9,23]],"date-time":"2018-09-23T02:52:54Z","timestamp":1537671174000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0041010115001002"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2015,7]]},"references-count":55,"alternative-id":["S0041010115001002"],"URL":"https:\/\/doi.org\/10.1016\/j.toxicon.2015.04.003","relation":{},"ISSN":["0041-0101"],"issn-type":[{"value":"0041-0101","type":"print"}],"subject":[],"published":{"date-parts":[[2015,7]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Homology modeling, vasorelaxant and bradykinin-potentiating activities of a novel hypotensin found in the scorpion venom from Tityus stigmurus","name":"articletitle","label":"Article Title"},{"value":"Toxicon","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.toxicon.2015.04.003","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"Copyright \u00a9 2015 Elsevier Ltd.","name":"copyright","label":"Copyright"}]}}