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Results: 17

1.

Megazol and its bioisostere 4H-1,2,4-triazole: comparing the trypanocidal, cytotoxic and genotoxic activities and their in vitro and in silico interactions with the Trypanosoma brucei nitroreductase enzyme.

Carvalho AS, Salomão K, Castro SL, Conde TR, Zamith HP, Caffarena ER, Hall BS, Wilkinson SR, Boechat N.

Mem Inst Oswaldo Cruz. 2014 Jun;109(3):315-23. Epub 2014 Mar 18.

PMID:
24676659
[PubMed - in process]
Free PMC Article
2.

Structural and molecular modeling features of P2X receptors.

Alves LA, da Silva JH, Ferreira DN, Fidalgo-Neto AA, Teixeira PC, de Souza CA, Caffarena ER, de Freitas MS.

Int J Mol Sci. 2014 Mar 14;15(3):4531-49. doi: 10.3390/ijms15034531.

PMID:
24637936
[PubMed - in process]
Free PMC Article
3.

Dynamic identification of H2 epitopes from Leishmania (Leishmania) amazonensis cysteine proteinase B with potential immune activity during murine infection.

Souza-Silva F, Pereira BA, Finkelstein LC, Zucolotto V, Caffarena ER, Alves CR.

J Mol Recognit. 2014 Feb;27(2):98-105. doi: 10.1002/jmr.2334.

PMID:
24436127
[PubMed - indexed for MEDLINE]
4.

Toll-like receptor 1 N248S single-nucleotide polymorphism is associated with leprosy risk and regulates immune activation during mycobacterial infection.

Marques Cde S, Brito-de-Souza VN, Guerreiro LT, Martins JH, Amaral EP, Cardoso CC, Dias-Batista IM, Silva WL, Nery JA, Medeiros P, Gigliotti P, Campanelli AP, Virmond M, Sarno EN, Mira MT, Lana FC, Caffarena ER, Pacheco AG, Pereira AC, Moraes MO.

J Infect Dis. 2013 Jul;208(1):120-9. doi: 10.1093/infdis/jit133. Epub 2013 Apr 1.

PMID:
23547143
[PubMed - indexed for MEDLINE]
Free Article
5.

Computational modeling of the bHLH domain of the transcription factor TWIST1 and R118C, S144R and K145E mutants.

Maia AM, da Silva JH, Mencalha AL, Caffarena ER, Abdelhay E.

BMC Bioinformatics. 2012 Jul 28;13:184. doi: 10.1186/1471-2105-13-184.

PMID:
22839202
[PubMed - indexed for MEDLINE]
Free PMC Article
6.

Naturally occurring genetic variants of human caspase-1 differ considerably in structure and the ability to activate interleukin-1β.

Luksch H, Romanowski MJ, Chara O, Tüngler V, Caffarena ER, Heymann MC, Lohse P, Aksentijevich I, Remmers EF, Flecks S, Quoos N, Gramatté J, Petzold C, Hofmann SR, Winkler S, Pessler F, Kallinich T, Ganser G, Nimtz-Talaska A, Baumann U, Runde V, Grimbacher B, Birmelin J, Gahr M, Roesler J, Rösen-Wolff A.

Hum Mutat. 2013 Jan;34(1):122-31. doi: 10.1002/humu.22169. Epub 2012 Aug 10.

PMID:
22833538
[PubMed - indexed for MEDLINE]
7.

Molecular interactions of c-ABL mutants in complex with imatinib/nilotinib: a computational study using linear interaction energy (LIE) calculations.

Pereira EG, Moreira MA, Caffarena ER.

J Mol Model. 2012 Sep;18(9):4333-41. doi: 10.1007/s00894-012-1436-x. Epub 2012 May 9.

PMID:
22570081
[PubMed - indexed for MEDLINE]
8.

Structure-based functional inference of hypothetical proteins from Mycoplasma hyopneumoniae.

da Fonsêca MM, Zaha A, Caffarena ER, Vasconcelos AT.

J Mol Model. 2012 May;18(5):1917-25. doi: 10.1007/s00894-011-1212-3. Epub 2011 Aug 26.

PMID:
21870198
[PubMed - indexed for MEDLINE]
Free PMC Article
9.

In silico predicted epitopes from the COOH-terminal extension of cysteine proteinase B inducing distinct immune responses during Leishmania (Leishmania) amazonensis experimental murine infection.

Pereira BA, Silva FS, Rebello KM, Marín-Villa M, Traub-Cseko YM, Andrade TC, Bertho ÁL, Caffarena ER, Alves CR.

BMC Immunol. 2011 Aug 8;12:44. doi: 10.1186/1471-2172-12-44.

PMID:
21824434
[PubMed - indexed for MEDLINE]
Free PMC Article
10.

New parameterization approaches of the LIE method to improve free energy calculations of PlmII-Inhibitors complexes.

Valiente PA, Gil A, Batista PR, Caffarena ER, Pons T, Pascutti PG.

J Comput Chem. 2010 Nov 30;31(15):2723-34. doi: 10.1002/jcc.21566.

PMID:
20839299
[PubMed - indexed for MEDLINE]
11.

Synthesis, antimalarial evaluation and molecular modeling studies of hydroxyethylpiperazines, potential aspartyl protease inhibitors, part 2.

Cunico W, Gomes CR, Facchinetti V, Moreth M, Penido C, Henriques MG, Varotti FP, Krettli LG, Krettli AU, da Silva FS, Caffarena ER, de Magalhães CS.

Eur J Med Chem. 2009 Sep;44(9):3816-20. doi: 10.1016/j.ejmech.2009.03.041. Epub 2009 Apr 8.

PMID:
19403210
[PubMed - indexed for MEDLINE]
12.

Predictions suggesting a participation of beta-sheet configuration in the M2 domain of the P2X(7) receptor: a novel conformation?

Teixeira PC, de Souza CA, de Freitas MS, Foguel D, Caffarena ER, Alves LA.

Biophys J. 2009 Feb;96(3):951-63. doi: 10.1016/j.bpj.2008.10.043.

PMID:
19186133
[PubMed - indexed for MEDLINE]
Free PMC Article
13.

Molecular docking study and development of an empirical binding free energy model for phosphodiesterase 4 inhibitors.

Oliveira FG, Sant'Anna CM, Caffarena ER, Dardenne LE, Barreiro EJ.

Bioorg Med Chem. 2006 Sep 1;14(17):6001-11. Epub 2006 Jul 14.

PMID:
16843671
[PubMed - indexed for MEDLINE]
14.
15.

Stochastic molecular dynamics of peanut lectin PNA complex with T-antigen disaccharide.

Caffarena ER, Grigera JR, Bisch PM.

J Mol Graph Model. 2002 Dec;21(3):227-40.

PMID:
12463641
[PubMed - indexed for MEDLINE]
16.

Hydration of T-antigen Gal beta(1-3)GalNAc and the isomer Gal beta(1-3)GlcNAc by molecular dynamics simulations.

Caffarena ER, Bisch PM.

J Mol Graph Model. 2000 Apr;18(2):119-25.

PMID:
10994515
[PubMed - indexed for MEDLINE]
17.

Hydration properties of xylitol: computer simulation.

Carlevaro M, Caffarena ER, Grigera JR.

Int J Biol Macromol. 1998 Aug;23(2):149-55.

PMID:
9730169
[PubMed - indexed for MEDLINE]

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