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Items: 1 to 50 of 64

1.

Evaluating QM/MM free energy surfaces for ranking cysteine protease covalent inhibitors.

Costa C, Bonatto V, Santos A, Lameira J, Leitao A, Montanari CA.

J Chem Inf Model. 2020 Jan 16. doi: 10.1021/acs.jcim.9b00847. [Epub ahead of print]

PMID:
31944110
2.

Ligand-induced conformational selection predicts the selectivity of cysteine protease inhibitors.

Sartori GR, Leitão A, Montanari CA, Laughton CA.

PLoS One. 2019 Dec 19;14(12):e0222055. doi: 10.1371/journal.pone.0222055. eCollection 2019.

3.

Predicting the affinity of halogenated reversible covalent inhibitors through relative binding free energy.

Lameira J, Bonatto V, Cianni L, Dos Reis Rocho F, Leitão A, Montanari CA.

Phys Chem Chem Phys. 2019 Nov 28;21(44):24723-24730. doi: 10.1039/c9cp04820k. Epub 2019 Nov 4.

PMID:
31680132
4.

Synthesis and structure-activity relationship of nitrile-based cruzain inhibitors incorporating a trifluoroethylamine-based P2 amide replacement.

Gomes JC, Cianni L, Ribeiro J, Dos Reis Rocho F, da Costa Martins Silva S, Batista PHJ, Moraes CB, Franco CH, Freitas-Junior LHG, Kenny PW, Leitão A, Burtoloso ACB, de Vita D, Montanari CA.

Bioorg Med Chem. 2019 Nov 15;27(22):115083. doi: 10.1016/j.bmc.2019.115083. Epub 2019 Aug 28.

PMID:
31561938
5.

Organometallic Gold(III) Complex [Au(Hdamp)(L14)]+ (L1 = SNS-Donating Thiosemicarbazone) as a Candidate to New Formulations against Chagas Disease.

Lopes CD, Possato B, Gaspari APS, Oliveira RJ, Abram U, Almeida JPA, Rocho FDR, Leitão A, Montanari CA, Maia PIS, da Silva JS, de Albuquerque S, Carneiro ZA.

ACS Infect Dis. 2019 Oct 11;5(10):1698-1707. doi: 10.1021/acsinfecdis.8b00284. Epub 2019 Aug 26.

PMID:
31419384
6.

Can Cysteine Protease Cross-Class Inhibitors Achieve Selectivity?

Cianni L, Feldmann CW, Gilberg E, Gütschow M, Juliano L, Leitão A, Bajorath J, Montanari CA.

J Med Chem. 2019 Dec 12;62(23):10497-10525. doi: 10.1021/acs.jmedchem.9b00683. Epub 2019 Aug 15.

PMID:
31361135
7.

Targeting the Shc-EGFR interaction with indomethacin inhibits MAP kinase pathway signalling.

Lin CC, Suen KM, Stainthorp A, Wieteska L, Biggs GS, Leitão A, Montanari CA, Ladbury JE.

Cancer Lett. 2019 Aug 10;457:86-97. doi: 10.1016/j.canlet.2019.05.008. Epub 2019 May 14.

8.

Dipeptidyl nitrile derivatives have cytostatic effects against Leishmania spp. promastigotes.

Quilles JC Jr, Tezuka DY, Lopes CD, Ribeiro FL, Laughton CA, de Albuquerque S, Montanari CA, Leitão A.

Exp Parasitol. 2019 May;200:84-91. doi: 10.1016/j.exppara.2019.04.001. Epub 2019 Apr 5.

PMID:
30954455
9.

Biological Activity and Physicochemical Properties of Dipeptidyl Nitrile Derivatives Against Pancreatic Ductal Adenocarcinoma Cells.

Quilles JC Jr, Bernardi MDL, Batista PHJ, Silva SCM, Rocha CMR, Montanari CA, Leitão A.

Anticancer Agents Med Chem. 2019;19(1):112-120. doi: 10.2174/1871520618666181029141649.

PMID:
30370859
10.

Experimental study and computational modelling of cruzain cysteine protease inhibition by dipeptidyl nitriles.

Dos Santos AM, Cianni L, De Vita D, Rosini F, Leitão A, Laughton CA, Lameira J, Montanari CA.

Phys Chem Chem Phys. 2018 Sep 26;20(37):24317-24328. doi: 10.1039/c8cp03320j.

PMID:
30211406
11.

Leveraging the cruzain S3 subsite to increase affinity for reversible covalent inhibitors.

Cianni L, Sartori G, Rosini F, De Vita D, Pires G, Lopes BR, Leitão A, Burtoloso ACB, Montanari CA.

Bioorg Chem. 2018 Sep;79:285-292. doi: 10.1016/j.bioorg.2018.04.006. Epub 2018 Apr 26.

PMID:
29783099
12.

Similarity search combined with docking and molecular dynamics for novel hAChE inhibitor scaffolds.

Borges NM, Sartori GR, Ribeiro JFR, Rocha JR, Martins JBL, Montanari CA, Gargano R.

J Mol Model. 2018 Jan 13;24(1):41. doi: 10.1007/s00894-017-3548-9.

PMID:
29332299
13.

A comparative study of warheads for design of cysteine protease inhibitors.

Silva DG, Ribeiro JFR, De Vita D, Cianni L, Franco CH, Freitas-Junior LH, Moraes CB, Rocha JR, Burtoloso ACB, Kenny PW, Leitão A, Montanari CA.

Bioorg Med Chem Lett. 2017 Nov 15;27(22):5031-5035. doi: 10.1016/j.bmcl.2017.10.002. Epub 2017 Oct 3.

PMID:
29054358
14.

Novel anti-prostate cancer scaffold identified by the combination of in silico and cell-based assays targeting the PI3K-AKT-mTOR pathway.

Saidel MÉ, Dos Santos KC, Nagano LFP, Montanari CA, Leitão A.

Bioorg Med Chem Lett. 2017 Sep 1;27(17):4001-4006. doi: 10.1016/j.bmcl.2017.07.061. Epub 2017 Jul 24.

PMID:
28774426
15.

New Class of Antitrypanosomal Agents Based on Imidazopyridines.

Silva DG, Gillespie JR, Ranade RM, Herbst ZM, Nguyen UTT, Buckner FS, Montanari CA, Gelb MH.

ACS Med Chem Lett. 2017 Jun 27;8(7):766-770. doi: 10.1021/acsmedchemlett.7b00202. eCollection 2017 Jul 13.

16.

Anti-trypanosomal activity of non-peptidic nitrile-based cysteine protease inhibitors.

Burtoloso AC, de Albuquerque S, Furber M, Gomes JC, Gonçalez C, Kenny PW, Leitão A, Montanari CA, Quilles JC Júnior, Ribeiro JF, Rocha JR.

PLoS Negl Trop Dis. 2017 Feb 21;11(2):e0005343. doi: 10.1371/journal.pntd.0005343. eCollection 2017 Feb.

17.

The influence of hydrogen bonding on partition coefficients.

Borges NM, Kenny PW, Montanari CA, Prokopczyk IM, Ribeiro JF, Rocha JR, Sartori GR.

J Comput Aided Mol Des. 2017 Feb;31(2):163-181. doi: 10.1007/s10822-016-0002-5. Epub 2017 Jan 4.

PMID:
28054187
18.

In silico selection and cell-based characterization of selective and bioactive compounds for androgen-dependent prostate cancer cell.

Cruz EC, Carecho AR, Saidel ME, Montanari CA, Leitão A.

Bioorg Med Chem Lett. 2017 Feb 1;27(3):546-550. doi: 10.1016/j.bmcl.2016.12.022. Epub 2016 Dec 11.

PMID:
28011219
19.

The Open Form Inducer Approach for Structure-Based Drug Design.

Inaoka DK, Iida M, Tabuchi T, Honma T, Lee N, Hashimoto S, Matsuoka S, Kuranaga T, Sato K, Shiba T, Sakamoto K, Balogun EO, Suzuki S, Nara T, Rocha JR, Montanari CA, Tanaka A, Inoue M, Kita K, Harada S.

PLoS One. 2016 Nov 28;11(11):e0167078. doi: 10.1371/journal.pone.0167078. eCollection 2016.

20.

Highly predictive hologram QSAR models of nitrile-containing cruzain inhibitors.

Silva DG, Rocha JR, Sartori GR, Montanari CA.

J Biomol Struct Dyn. 2017 Nov;35(15):3232-3249. doi: 10.1080/07391102.2016.1252282. Epub 2016 Nov 28.

PMID:
27809673
21.

Quantitative structure-retention relationships of flavonoids unraveled by immobilized artificial membrane chromatography.

Santoro AL, Carrilho E, Lanças FM, Montanari CA.

Eur J Pharm Sci. 2016 Jun 10;88:147-57. doi: 10.1016/j.ejps.2015.12.009. Epub 2016 Feb 23.

PMID:
26916828
22.

Hydrogen Bond Basicity Prediction for Medicinal Chemistry Design.

Kenny PW, Montanari CA, Prokopczyk IM, Ribeiro JF, Sartori GR.

J Med Chem. 2016 May 12;59(9):4278-88. doi: 10.1021/acs.jmedchem.5b01946. Epub 2016 Feb 26.

PMID:
26872049
23.

Evaluation of the leishmanicidal and cytotoxic effects of inhibitors for microorganism metabolic pathway enzymes.

de Mesquita Barbosa A, Dos Santos Costa S, da Rocha JR, Montanari CA, Giorgio S.

Biomed Pharmacother. 2015 Aug;74:95-100. doi: 10.1016/j.biopha.2015.07.040. Epub 2015 Aug 7.

PMID:
26349969
24.

Molecular Design, Synthesis and Trypanocidal Activity of Dipeptidyl Nitriles as Cruzain Inhibitors.

Avelar LA, Camilo CD, de Albuquerque S, Fernandes WB, Gonçalez C, Kenny PW, Leitão A, McKerrow JH, Montanari CA, Orozco EV, Ribeiro JF, Rocha JR, Rosini F, Saidel ME.

PLoS Negl Trop Dis. 2015 Jul 14;9(7):e0003916. doi: 10.1371/journal.pntd.0003916. eCollection 2015.

25.

Molecular design, synthesis and evaluation of 2,3-diarylquinoxalines as estrogen receptor ligands.

Sangi DP, Cominetti MR, Becceneri AB, Resende FA, Varanda EA, Montanari CA, Paixao MW, Correa AG.

Med Chem. 2015;11(8):736-46.

PMID:
25967047
26.

Pharmacophore modeling for anti-Chagas drug design using the fragment molecular orbital method.

Yoshino R, Yasuo N, Inaoka DK, Hagiwara Y, Ohno K, Orita M, Inoue M, Shiba T, Harada S, Honma T, Balogun EO, da Rocha JR, Montanari CA, Kita K, Sekijima M.

PLoS One. 2015 May 11;10(5):e0125829. doi: 10.1371/journal.pone.0125829. eCollection 2015.

27.

Ligand efficiency metrics considered harmful.

Kenny PW, Leitão A, Montanari CA.

J Comput Aided Mol Des. 2014 Jul;28(7):699-710. doi: 10.1007/s10822-014-9757-8. Epub 2014 Jun 5.

PMID:
24899110
28.

Structure based design, synthesis, and evaluation of potential inhibitors of steroid sulfatase.

Costa EV, Sousa E, Choosang K, Singh S, Rocha J, Lima RT, Pakkong P, Ahmed S, Vasconcelos MH, Montanari CA, Pinto MM.

Curr Top Med Chem. 2014;14(8):1033-44.

PMID:
24660681
29.

Integration of methods in cheminformatics and biocalorimetry for the design of trypanosomatid enzyme inhibitors.

Prokopczyk IM, Ribeiro JF, Sartori GR, Sesti-Costa R, Silva JS, Freitas RF, Leitão A, Montanari CA.

Future Med Chem. 2014 Jan;6(1):17-33. doi: 10.4155/fmc.13.185.

PMID:
24358945
30.

Automated molecule editing in molecular design.

Kenny PW, Montanari CA, Prokopczyk IM, Sala FA, Sartori GR.

J Comput Aided Mol Des. 2013 Aug;27(8):655-64. doi: 10.1007/s10822-013-9676-0. Epub 2013 Sep 4.

PMID:
24002455
31.

Non-peptidic cruzain inhibitors with trypanocidal activity discovered by virtual screening and in vitro assay.

Wiggers HJ, Rocha JR, Fernandes WB, Sesti-Costa R, Carneiro ZA, Cheleski J, da Silva AB, Juliano L, Cezari MH, Silva JS, McKerrow JH, Montanari CA.

PLoS Negl Trop Dis. 2013 Aug 22;7(8):e2370. doi: 10.1371/journal.pntd.0002370. eCollection 2013.

32.

Molecular design, synthesis and biological evaluation of 1,4-dihydro-4-oxoquinoline ribonucleosides as TcGAPDH inhibitors with trypanocidal activity.

Soares FA, Sesti-Costa R, da Silva JS, de Souza MC, Ferreira VF, Santos Fda C, Monteiro PA, Leitão A, Montanari CA.

Bioorg Med Chem Lett. 2013 Aug 15;23(16):4597-601. doi: 10.1016/j.bmcl.2013.06.029. Epub 2013 Jun 24.

PMID:
23850203
33.

ClogP(alk): a method for predicting alkane/water partition coefficient.

Kenny PW, Montanari CA, Prokopczyk IM.

J Comput Aided Mol Des. 2013 May;27(5):389-402. doi: 10.1007/s10822-013-9655-5. Epub 2013 Jun 5.

PMID:
23737238
34.

Inflation of correlation in the pursuit of drug-likeness.

Kenny PW, Montanari CA.

J Comput Aided Mol Des. 2013 Jan;27(1):1-13. doi: 10.1007/s10822-012-9631-5. Epub 2013 Jan 10.

PMID:
23306465
35.

A combined study using ligand-based design, synthesis, and pharmacological evaluation of analogues of the acetaminophen ortho-regioisomer with potent analgesic activity.

Queiroz LM, Rocha JR, Leitão A, Montanari CA, da Silva AB, Sousa PJ, Borges RS.

Chem Biol Drug Des. 2012 Jul;80(1):99-105. doi: 10.1111/j.1747-0285.2012.01372.x. Epub 2012 Apr 27.

PMID:
22404983
36.

Integration of Ligand- and Target-Based Virtual Screening for the Discovery of Cruzain Inhibitors.

Wiggers HJ, Rocha JR, Cheleski J, Montanari CA.

Mol Inform. 2011 Jun;30(6-7):565-78. doi: 10.1002/minf.201000146. Epub 2011 Jun 28.

PMID:
27467157
37.

Comparative molecular field analysis of a series of inhibitors of HIV-1 protease.

Ferreira LG, Leitão A, Montanari CA, Andricopulo AD.

Med Chem. 2011 Mar;7(2):71-9.

PMID:
21222610
38.

Expression, purification and kinetic characterization of His-tagged glyceraldehyde-3-phosphate dehydrogenase from Trypanosoma cruzi.

Cheleski J, Freitas RF, Wiggers HJ, Rocha JR, de Araújo AP, Montanari CA.

Protein Expr Purif. 2011 Apr;76(2):190-6. doi: 10.1016/j.pep.2010.11.013. Epub 2010 Dec 4.

PMID:
21138769
39.

Novel insights for dihydroorotate dehydrogenase class 1A inhibitors discovery.

Cheleski J, Rocha JR, Pinheiro MP, Wiggers HJ, da Silva AB, Nonato MC, Montanari CA.

Eur J Med Chem. 2010 Dec;45(12):5899-909. doi: 10.1016/j.ejmech.2010.09.055. Epub 2010 Oct 7.

PMID:
20965617
40.

Antifungal activity of tri- and tetra-thioureido amino derivatives against different Candida species.

Oliveira SR, Nogueira LJ, Donnici CL, Magalhães TF, Martins CV, Montanari CA, Resende MA.

Mycoses. 2011 Sep;54(5):e389-93. doi: 10.1111/j.1439-0507.2010.01932.x. Epub 2010 Jul 28.

PMID:
20667003
41.

The GRID/CPCA approach in drug discovery.

Rocha JR, Freitas RF, Montanari CA.

Expert Opin Drug Discov. 2010 Apr;5(4):333-46. doi: 10.1517/17460441003652959.

PMID:
22823086
42.

Conformational differences between the wild type and V30M mutant transthyretin modulate its binding to genistein: implications to tetramer stability and ligand-binding.

Trivella DB, Bleicher L, Palmieri Lde C, Wiggers HJ, Montanari CA, Kelly JW, Lima LM, Foguel D, Polikarpov I.

J Struct Biol. 2010 Jun;170(3):522-31. doi: 10.1016/j.jsb.2010.03.002. Epub 2010 Mar 6.

PMID:
20211733
43.

Novel application of 2D and 3D-similarity searches to identify substrates among cytochrome P450 2C9, 2D6, and 3A4.

Freitas RF, Bauab RL, Montanari CA.

J Chem Inf Model. 2010 Jan;50(1):97-109. doi: 10.1021/ci900074t.

PMID:
20055489
44.

Kinetic mechanism and catalysis of Trypanosoma cruzi dihydroorotate dehydrogenase enzyme evaluated by isothermal titration calorimetry.

Cheleski J, Wiggers HJ, Citadini AP, da Costa Filho AJ, Nonato MC, Montanari CA.

Anal Biochem. 2010 Apr 1;399(1):13-22. doi: 10.1016/j.ab.2009.11.018. Epub 2009 Nov 20.

PMID:
19932077
45.

Docking and molecular dynamics simulation of quinone compounds with trypanocidal activity.

de Molfetta FA, de Freitas RF, da Silva AB, Montanari CA.

J Mol Model. 2009 Oct;15(10):1175-84. doi: 10.1007/s00894-009-0468-3. Epub 2009 Mar 5.

PMID:
19263098
46.

Discovery of novel Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase inhibitors.

Freitas RF, Prokopczyk IM, Zottis A, Oliva G, Andricopulo AD, Trevisan MT, Vilegas W, Silva MG, Montanari CA.

Bioorg Med Chem. 2009 Mar 15;17(6):2476-82. doi: 10.1016/j.bmc.2009.01.079. Epub 2009 Feb 13.

PMID:
19254846
47.

A neural networks study of quinone compounds with trypanocidal activity.

de Molfetta FA, Angelotti WF, Romero RA, Montanari CA, da Silva AB.

J Mol Model. 2008 Oct;14(10):975-85. doi: 10.1007/s00894-008-0332-x. Epub 2008 Jul 16.

PMID:
18629551
48.

Structural basis for selective inhibition of trypanosomatid glyceraldehyde-3-phosphate dehydrogenase: molecular docking and 3D QSAR studies.

Guido RV, Oliva G, Montanari CA, Andricopulo AD.

J Chem Inf Model. 2008 Apr;48(4):918-29. doi: 10.1021/ci700453j. Epub 2008 Feb 28.

PMID:
18303835
49.

Multimilligram enantioresolution of sulfoxide proton pump inhibitors by liquid chromatography on polysaccharide-based chiral stationary phase.

Belaz KR, Coimbra M, Barreiro JC, Montanari CA, Cass QB.

J Pharm Biomed Anal. 2008 May 12;47(1):81-7. doi: 10.1016/j.jpba.2007.12.018. Epub 2007 Dec 23.

PMID:
18242919
50.

2D QSAR and similarity studies on cruzain inhibitors aimed at improving selectivity over cathepsin L.

Freitas RF, Oprea TI, Montanari CA.

Bioorg Med Chem. 2008 Jan 15;16(2):838-53. Epub 2007 Oct 22.

PMID:
17996450

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