Artigos científicos
Artigos publicados pelo grupo
- 2020
Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors
J. Chem. Inf. Model. 2020, 60, 2, 880–889
Clauber H. S. da Costa, Vinícius Bonatto, Alberto M. dos Santos, Jerônimo Lameira, Andrei Leitão, Carlos A. Montanari
Discovery of small molecule inhibitors of Leishmania braziliensis Hsp90 chaperone
Journal of Enzyme Inhibition and Medicinal Chemistry, v. 35, p. 639-649, 2020.
Fernanda A. H. Batista, Sérgio L. Ramos Jr, Giusy Tassone, Andrei Leitão, Carlos A. Montanari, Maurizio Botta, Mattia Mori, Júlio C. Borges
Mapping the S1 and S1’ subsites of cysteine proteases with new dipeptidyl nitrile inhibitors as trypanocidal agents
PLoS Negl Trop Dis 2020, 14, e0007755
Lorenzo Cianni, Carina Lemke, Erik Gilberg, Christian Feldmann, Fabiana Rosini, Fernanda dos Reis Rocho, Jean F. R. Ribeiro, Daiane Y. Tezuka, Carla D. Lopes, Sérgio de Albuquerque, Jürgen Bajorath, Stefan Laufer, Andrei Leitão, Michael Gütschow, Carlos A. Montanari
Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism
J. Chem. Inf. Model. 2020, 60, 3, 1666–1677
José Rogério A. Silva, Lorenzo Cianni, Deborah Araujo, Pedro Henrique Jatai Batista, Daniela de Vita, Fabiana Rosini, Andrei Leitão, Jerônimo Lameira, Carlos A. Montanari
- 2019
Biological Activity and Physicochemical Properties of Dipeptidyl Nitrile Derivatives Against Pancreatic Ductal Adenocarcinoma Cells
Anti-Cancer Agents in Medicinal Chemistry 2019, 19, 112-120
José C. Quilles Jr, Murillo D.L. Bernardi, Pedro H.J. Batista, Samelyn C.M. Silva, Camila M.R. Rocha, Carlos A. Montanari, Andrei Leitão
Dipeptidyl nitrile derivatives have cytostatic effects against Leishmania spp. promastigotes
Experimental Parasitology 2019, 200, 84-91
José C. Quilles Jr., Daiane Y. Tezuka, Carla D. Lopes, Fernanda L. Ribeiro, Charles A. Laughton, Sérgio de Albuquerque, Carlos A. Montanari, Andrei Leitão
Characterization, solubility and biological activity of amphihilic biopolymeric Schiff bases synthesized using chitosans
Carbohydrate Polymers 2019, 220, 1-11
Hellen F. G. Barbosa, Maha Attjioui, Andrei Leitão, Bruno M. Moerschbacher, Éder T. G. Cavalheiro
Targeting the Shc-EGFR interaction with indomethacin inhibits MAP kinase pathway signalling
Cancer Letters 2019, 457, 86-97
Chi-Chuan Lin, Kin ManSuen, Amy Stainthorp, Lukasz Wieteska, George S. Biggs, Andrei Leitão, Carlos A. Montanari, John E. Ladbury
Organometallic gold(III) complex [Au(Hdamp)(L14)]+ (L1 = SNS-donating thiosemicarbazone) as a candidate to new formulations against Chagas disease
ACS Infectious Diseases 2019, 1698-1707
Carla Duque Lopes, Bruna Possato, Ana Paula S. Gaspari, Ronaldo J. Oliveira, Ulrich Abram, José P. A. Almeida, Fernanda dos Reis Rocho, Andrei Leitão, Carlos A. Montanari, Pedro I. S. Maia, João S. da Silva, Sérgio de Albuquerque, Zumira A. Carneiro
Synthesis and structure-activity relationship of nitrile-based cruzain inhibitors incorporating a trifluoroethylamine-based P2 amide replacement
Bioorg. Med. Chem. 2019, 27, 115083-115083
Juliana C. Gomes, Lorenzo Cianni, Jean Ribeiro, Fernandados Reis Rocho, Samelyn da Costa Martins Silva, Pedro Henrique Jatai Batista, Carolina Borsoi Moraes, Caio Haddad Franco , Lucio H. G. Freitas Junior, Peter W. Kenny, Andrei Leitão, Antonio C. B. Burtoloso, Daniela de Vita, Carlos A. Montanari
Chitosan-laponite nanocomposite scaffolds for wound dressing application. Journal of Biomedical Materials Research B: Applied Biomaterials 2019, 1, 1-10
Virgínia de A. M. Gonzaga, Alessandra L. Poli, Juliana S. Gabriel, Daiane Y. Tezuka, Talita A. Valdes, Andrei Leitão, Camila F. Rodero, Taís M. Bauab, Marlus Chorilli, Carla C. Schmitt
Apoferritin encapsulation of cysteine protease inhibitors for cathepsin L inhibition in cancer cells
RSC Advances 2019, 9, 36699-36706
Ligand-induced conformational selection predicts the selectivity of cysteine protease inhibitors
PLoS One 2019 , 14, e0222055
Geraldo Rodrigues Sartori, Andrei Leitão, Carlos A. Montanari, Charles A. Laughton
Can Cysteine Protease Cross-Class Inhibitors Achieve Selectivity?
Journal of Medicinal Chemistry 2019, 62, 10497-10525
Lorenzo Cianni, Christian Wolfgang Feldmann, Erik Gilberg, Michael Gütschow, Luiz Juliano, Andrei Leitão, Jürgen Bajorath, Carlos A. Montanari
Predicting the affinity of halogenated reversible covalent inhibitors through relative binding free energy
Phys. Chem. Chem. Phys. 2019, 21, 24723-24730
- 2018
Leveraging the cruzain S3 subsite to increase affinity for reversible covalent inhibitors
Bioorg. Chem. 2018, 79, 285-292
Lorenzo Cianni, Geraldo Sartori, Fabiana Rosini, Daniela De Vita, Gabriel Pires, Bianca Rebelo Lopes, Andrei Leitão, Antonio C. B. Burtoloso, Carlos A. Montanari
Photolysis of parabens using medium-pressure mercury lamps: Toxicity effects in MCF7, Balb/c 3T3 cells and Ceriodaphnia dubia
Chemosphere 2018, 208, 325-334
Francisco E. R. Gomes, Patricia L. S. Bergo, Marília A. Trap, Mariângela Spadoto, Carlos A. Galinaro, Edson Rodrigues-Filho, AndreiLeitão, Germano Tremiliosi Filho
Experimental Study and Computational Modelling of Cruzain Cysteine Protease Inhibition by Dipeptidyl Nitriles
Phys. Chem. Chem. Phys. 2018, 20, 24317-24328
- 2017
In silico selection and cell-based characterization of selective and bioactive compounds for androgen-dependent prostate cancer cell
Bioorganic & Medicinal Chemistry Letters 2017, 27, 546-550
Elisa C. Santa Cruz, Adriel R.Carecho, Marta E. Saidel, Carlos Alberto Montanari, Andrei Leitão
Anti-trypanosomal activity of non-peptidic nitrile-based cysteine protease inhibitors
PLoS Neglected Tropical Diseases 2017, 11, e0005343
Antonio C. B. Burtoloso, Sérgio de Albuquerque, Mark Furber, Juliana C. Gomes, Cristiana Gonçalez, Peter W. Kenny, Andrei Leitão, Carlos A. Montanari, José Carlos Quilles Júnior, Jean F. R. Ribeiro, Josmar R. Rocha
Novel anti-prostate cancer scaffold identified by the combination of in silico and cell-based assays targeting the PI3K-AKT-mTOR pathway
Bioorg. Med. Chem. Lett. 2017, 27, 4001-4006
Marta Érica Saidel, Karen C. dos Santos, Luís F. P. Nagano, Carlos Alberto Montanari, Andrei Leitão
A comparative study of warheads for design of cysteine protease inhibitors
Bioorg. Med. Chem. Lett. 2017, 27, 5031-5035
Daniel G. Silva, Jean F. R. Ribeiro, Daniela De Vita, Lorenzo Cianni, Caio Haddad Franco, Lucio H. Freitas-Junior, Carolina Borsoi Moraes, Josmar R. Rocha, Antonio C. B. Burtoloso, Peter W. Kenny, Andrei Leitão, Carlos A. Montanari
New Class of Antitrypanosomal Agents Based on Imidazopyridines
ACS Medicinal Chemistry Letters 2017, 8, 766-770
Daniel G. Silva, J. Robert Gillespie, Ranae M. Ranade, Zackary M. Herbst, Uyen T. T. Nguyen, Frederick S. Buckner, Carlos A. Montanari, Michael H. Gelb
The influence of hydrogen bonding on partition coefficients
Journal of Computer-Aided Molecular Design 2017, 1, 1-19
Nádia Melo Borges, Peter W. Kenny, Carlos A. Montanari, Igor M. Prokopczyk, Jean F. R. Ribeiro, Josmar R. Rocha, Geraldo Rodrigues Sartori
- 2016
The Open Form Inducer Approach for Structure-Based Drug Design
Plos One 2016, 11, e0167078-21
Daniel Ken Inaoka, Maiko Iida, Toshiyuki Tabuchi, Teruki Honma, Nayoung Lee, Satoshi Hashimoto, Shigeru Matsuoka, Takefumi Kuranaga, Kazuhito Sato, Tomoo Shiba, Kimitoshi Sakamoto, Emmanuel Oluwadare Balogun, Shigeo Suzuki, Takeshi Nara, Josmar Rodrigues da Rocha, Carlos Alberto Montanari, Akiko Tanaka, Masayuki Inoue, Kiyoshi Kita, Shigeharu Harada
Quantitative structure-retention relationships of flavonoids unraveled by immobilized artificial membrane chromatography
European Journal of Pharmaceutical Sciences 2016, 88, 147-157
Adriana Leandra Santoro, Emanuel Carrilho, Fernando Mauro Lanças, Carlos Alberto Montanari
Hydrogen bond basicity prediction for medicinal chemistry design
Journal of Medicinal Chemistry 2016, 59, 4278-4288
Peter W. Kenny, Carlos A. Montanari, Igor M. Prokopczyk, Jean F. R. Ribeiro, Geraldo Rodrigues Sartori
- 2015
Molecular Design, Synthesis and Trypanocidal Activity of Dipeptidyl Nitriles as Cruzain Inhibitors
PLoS Neglected Tropical Diseases 2015, 9, e0003916
Leandro A. A. Avelar, Cristian D. Camilo, Sérgio de Albuquerque, William B. Fernandes, Cristiana Gonçalez, Peter W. Kenny, Andrei Leitão, James H. McKerrow, Carlos A. Montanari, Erika V. Meñaca Orozco, Jean F. R. Ribeiro, Josmar R. Rocha, Fabiana Rosini, Marta E. Saidel
On the use of porous nanomaterials to photoinactivate E. coli with natural sunlight irradiation
Solar Energy 2015, 122, 1117-1122
Renan C. F. Leitao, Loren N. Trujillo, Andrei Leitao, Rodrigo Q. Albuquerque
Molecular Design, Synthesis and Evaluation of 2,3-Diarylquinoxalines as Estrogen Receptor Ligands
Medicinal Chemistry 2015, 11, 736-746
Diego P. Sangi, Marcia R. Cominetti, Amanda B. Becceneri, Flavia A. Resende, Eliana A. Varanda, Carlos A. Montanari, Marcio W. Paixao, Arlene G. Correa
Evaluation of the leishmanicidal and cytotoxic effects of inhibitors for microorganism metabolic pathway enzymes Biomedicine & Pharmacotherapy 2015 , 74, 95-100
Ademar de Mesquita Barbosa, Solangedos Santos Costa, Josmar Rodriguesda Rocha, Carlos AlbertoMontanari, Selma Giorgio
Pharmacophore Modeling for Anti-Chagas Drug Design Using the Fragment Molecular Orbital Method
Plos One 2015, 10, e0125829
Ryunosuke Yoshino, Nobuaki Yasuo, Daniel Ken Inaoka, Yohsuke Hagiwara, Kazuki Ohno, Masaya Orita, Masayuki Inoue, Tomoo Shiba, Shigeharu Harada, Teruki Honma, Emmanuel Oluwadare Balogun, Josmar Rodrigues da Rocha, Carlos Alberto Montanari, Kiyoshi Kita, Masakazu Sekijima
- 2014
Integration of methods in cheminformatics and biocalorimetry for the design of trypanosomatid enzyme inhibitors
Future Medicinal Chemistry 2014, 6, 17-33
I. M. Prokopczyk, J. F. R. Ribeiro, G. R. Sartori, R. Sesti-Costa, J. S. Silva, R. F. Freitas, A. Leitão, C. A. Montanari
Ligand efficiency metrics considered harmful
Journal of Computer-Aided Molecular Design 2014, 28, 699-710
Peter W. Kenny, Andrei Leitão, Carlos A. Montanari
Structure Based Design, Synthesis, and Evaluation of Potential Inhibitors of Steroid Sulfatase
Current Topics in Medicinal Chemistry 2014, 14, 1033-1044
E. V. Costa, E. Sousa, K. Choosang, S. Singh, J. Rocha, R. T. Lima, P. Pakkong, S. Ahmed, M. H. Vasconcelos, C. A. Montanari, M. M. Pinto
- 2013
Molecular design, synthesis and biological evaluation of 1,4-dihydro-4-oxoquinoline ribonucleosides as TcGAPDH inhibitors with trypanocidal activity
Bioorganic & Medicinal Chemistry Letters 2013, 23, 4597-4601
F. A. Soares, R. Sesti-Costa,; J. S. da Silva, M. C. B. V. de Souza, V. F. Ferreira, F. C. Santos, P. A. U. Monteiro, A. Leitão, C. A. Montanari
Discovery of a new bioactive molecule for neuroblastoma
Chemical Biology & Drug Design 2013, 82, 233-241
A. Leitão, A. Schramm, A. Eggert
A systems chemical biology study of malate synthase and isocitrate lyase inhibition in Mycobacterium tuberculosis during active and NRP growth
Computational Biology and Chemistry 2013, 47, p. 167-180
E. E. May, A. Leitão, A. Tropsha, T. I. Oprea
Inflation of correlation in the pursuit of drug-likeness
Journal of Computer-Aided Molecular Design 2013, 27, 1-13
P. W. Kenny, C. A. Montanari
ClogPalk: a method for predicting alkane/water partition coefficient
Journal of Computer-Aided Molecular Design 2013, 27, 389-402
P. W. Kenny, C. A. Montanari, I. M. Prokopczyk
Non-peptidic Cruzain Inhibitors with Trypanocidal Activity Discovered by Virtual Screening and In Vitro Assay
PLoS Neglected Tropical Diseases 2013, 7, e2370
H. J. Wiggers, J. R. Rocha, W. B. Fernandes, R. Sesti-Costa, Z. A. Carneiro, J. Cheleski, A. B. F. da Silva, L. Juliano, M. H. S. Cezari, J. S. Silva, J. H. Mckerrow, C. A. Montanari
Automated molecule editing in molecular design
Journal of Computer-Aided Molecular Design 2013, 27, 27, 1-10
P. W. Kenny, C. A. Montanari, I. M. Prokopczyk, F. A. Sala, G. R. Sartori
- 2012
A Combined Study Using Ligand-Based Design, Synthesis, and Pharmacological Evaluation of Analogues of the Acetaminophen Ortho-Regioisomer with Potent Analgesic Activity
Chemical Biology & Drug Design 2012, 80, 99-105
L. M. D. Queiroz, J. R. da Rocha, A. Leitão, C. A. Montanari, A. B. F. da Silva, P. J. C. Sousa, R. S. Borges
Targeting the Transposase Domain of the DNA Repair Component Metnase to Enhance Chemotherapy
Cancer Research 2012, 72, 6200-6208
E. A. Williamson, L. Damiani, A. Leitão, C. Hu, H. Hathaway, T. Oprea, L. Sklar, M. Shaheen, J. Bauman, W. Wang, J. A. Nickoloff, S.-H. Lee, R. Hromas
Investigação eletroquímica e calorimétrica da interação de novos agentes antitumorais biscatiônicos com DNA
L. L. Silva, C. L. Donnici, J. C. D. Lopes, M. O. F. Goulart, F. C. Abreu, F. S. Paula, C. E. S. Bravo, M. M. Santoro, A. M. L. Denadai, A. M. C. Santos, C. A. Montanari
Química Nova 2012, 35, 1318-1324
- 2011
Comparative Molecular Field Analysis of a Series of Inhibitors of HIV-1 Protease
Medicinal Chemistry 2011, 7, 71-79
L. G. Ferreira, A. Leitao, C. A. Montanari, A. D. Andricopulo.
Antifungal activity of tri- and tetra-thioureido amino derivatives against different Candida species
Mycoses 2011, 54
S. R. Oliveira, L. J. Nogueira, C. L. Donnici, T. F. F. Magalhães, C. V. B. Martins, C. A. Montanari, M. A. Resende
- 2010
Novel Application of 2D and 3D-Similarity Searches To Identify Substrates among Cytochrome P450 2C9, 2D6, and 3A4
Medicinal Chemistry 2011, 7, 71-79
R. F. Freitas, R. L. Bauab, C. A. Montanari.
The GRID/CPCA approach in drug discovery
Expert Opinion on Drug Discovery 2010, 5, 333-346
J. R. Rocha, R. F. Freitas, C. A. Montanari
Conformational differences between the wild type and V30M mutant transthyretin modulate its binding to genistein: Implications to tetramer stability and ligand-binding
Journal of Structural Biology 2010, 170, 522-531
D. B. B. Trivella, L. Bleicher, L. C. Palmieri, H. J. Wiggers, C. A. Montanari, J. W. Kelly, L. M. T. R. Lima, D. Foguel, I. Polikarpov.
Novel Insights for Dihydroorotate dehydrogenase Class 1A Inhibitors Discovery
European Journal of Medicinal Chemistry 2010, 45, 5899-5909
J. Cheleski, J. R. Rocha, M. P. Pinheiro, H. J. Wiggers, A. B. F. da Silva, M. C. Nonato, C. A. Montanari.
Estudos de Relações Estrutura-Atividade Quantitativas (QSAR) de Bis-Benzamidinas com Atividade Antifúngica
Química Nova 2010, 33, 1482-1489
V. L. Almeida, J. C. D. Lopes, S. R. Oliveira, C. L. Donnici, C. A. Montanari.
Kinetic mechanism and catalysis of Trypanosoma cruzi dihydroorotate dehydrogenase enzyme evaluated by isothermal titration calorimetry
Analytical Biochemistry 2010, 399, 13-22
J. Cheleski, H. J. Wiggers, A. P. Citadini, A. J. da Costa Filho, M. C. Nonato, C. A. Montanari.
Expression, purification and kinetic characterization of His-tagged glyceraldehyde-3-phosphate dehydrogenase from Trypanosoma cruzi
Protein Expression and Purification 2010, 76, 190-196
J. Cheleski, R. F. Freitas, H. J. Wiggers, J. R. Rocha, A. P. U. de Araújo, C. A. Montanari
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Top 10 & 25 Hottest Articles – ScienceDirect
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- Journal of Chemical Information and Modeling – TOP10 de 2010
Novel Application of 2D and 3D-Similarity Searches To Identify Substrates among Cytochrome P450 2C9, 2D6, and 3A4
R. F. Freitas, R. L. Bauab and C. A. Montanari
DOI: 10.1021/ci900074t
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- European Journal of Medicinal Chemistry – TOP25 de 2008
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- Steroids – Top 25 de 2006