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7-Out-2021Effect of drug metabolism in the treatment of SARS-CoV-2 from an entirely computational perspectiveJesus, João Paulo Almirão de; Assis, Letícia Cristina; Castro, Alexandre Alves de; Cunha, Elaine Fontes Ferreira da; Nepovimova, Eugenie; Kuca, Kamil; Ramalho, Teodorico de Castro; La Porta, Felipe de Almeida
2021Gallic and vanillic acids as promising succinate dehydrogenase inhibitors and antigenotoxic agentsAbreu, Tatiane Silva de; Braga, Mariana Aparecida; Trento, Marcus Vinicius Cardoso; Konig, Isaac Filipe Moreira; Machado, Gustavo Henrique Andrade; Cunha, Elaine Fontes Ferreira da; Marcussi, Silvana
2019Indolin-2-one derivatives: theoretical studies aimed at finding more potent aurora B kinase inhibitorsFernandes, Ítalo Antônio; Assis, Tamiris Maria de; Rosa, Isael Aparecido; Cunha, Elaine Fontes Ferreira da
Fev-2023Inhibition of α-Glycosidase by Lippia dulcis Trevir. (Verbenaceae) preparations, quantification of verbascoside, and study of its molecular dockingRuas, Natalia Ritter; Pereira, Aline Carvalho; Pereira, Luciana Lopes Silva; Germano, Carolina Mesquita; Cunha, Elaine Fontes Ferreira da; Carvalho, Alexandre Alves de; Lameira, Osmar Alves; Pinto, José Eduardo Brasil Pereira; Bertolucci, Suzan Kelly Vilela
Mai-2016Insights into the value of statistical models and relativistic effects for the investigation of halogenated derivatives of fluorescent probesRocha, Eduardo P. da; Castro, Alexandre A.; Ramalho, Teodorico C.; Cunha, Elaine Fontes Ferreira da
-Is the bioconformation of 5-deoxy-5-fluoro-D-xylulose affected by intramolecular hydrogen bonds?Guimarães, Maria C.; Silla, Josué M.; Cunha, Elaine Fontes Ferreira da; Ramalho, Teodorico C.; Freitas, Matheus P.
2017Mechanistic studies of new oximes reactivators of human butyryl cholinesterase inhibited by cyclosarin and sarinLima, Willian E. Amaral de; Francisco, Ander; Cunha, Elaine Fontes Ferreira da; Radic, Zoran; Taylor, Palmer; França, Tanos C. C.; Ramalho, Teodorico C.
Jan-2020Mitochondriotropic action and DNA protection: Interactions between phenolic acids and enzymesAbreu, Tatiane Silva de; Braga, Mariana Aparecida; Simão, Anderson Assaid; Trento, Marcus Vinicius Cardoso; Eleutério, Mateus Willian de Faria; Pereira, Luciana Lopes Silva; Cunha, Elaine Fontes Ferreira da; Marcussi, Silvana
Mar-2018Multi-objective optimization of benzamide derivatives as RHO kinase inhibitorsGajo, Giovanna Cardoso; Silva, Daniela Rodrigues; Barigye, Stephen J.; Cunha, Elaine Fontes Ferreira da
Jan-2017Optimal wavelet signal compression as an efficient alternative to investigate molecular dynamics simulations: application to thermal and solvent effects of MRI probesGonçalves, Mateus A.; Santos, Lizandro S.; Prata, Diego M.; Peixoto, Fernando C.; Cunha, Elaine Fontes Ferreira da; Ramalho, Teodorico C.
Nov-2016Probing kinetic and thermodynamic parameters as well as solvent and substituent effects on spectroscopic probes of 2-amino-1,4-naphthoquinone derivativesRocha, Eduardo P. da; Rodrigues, Henrique A.; Cunha, Elaine Fontes Ferreira da; Ramalho, Teodorico C.
2016QSAR analysis of nicotinamidic compounds and design of potential Bruton’s tyrosine kinase (Btk) inhibitorsSantos-Garcia, Letícia; Assis, Letícia C.; Daniela R. Silva; Ramalho, Teodorico C.; Cunha, Elaine Fontes Ferreira da
2016QSAR models guided by molecular dynamics applied to human glucokinase activatorsAssis, Tamiris Maria de; Gajo, Giovanna Cardoso; Assis, Letícia Cristina de; Garcia, Letícia Santos; Silva, Daniela Rodrigues; Ramalho, Teodorico Castro; Cunha, Elaine Fontes Ferreira da
2018QSAR study of N-Myristoyltransferase inhibitors of antimalarial agentsSantos-Garcia, Letícia; Mecenas Filho, Marco Antônio de; Musilek, Kamil; Kuca, Kamil; Ramalho, Teodorico Castro; Cunha, Elaine Fontes Ferreira da
2017QSPR Models of β-dihydroagarofuran derivatives: exploring lead compounds for pesticidesCunha, Elaine Fontes Ferreira da; Silva, Daniela Rodrigues; Santos-Garcia, Letícia; Assis, Letícia Cristina; Assis, Tamiris Maria de; Gajo, Giovanna Cardoso; Ramalho, Teodorico Castro
2016Quantitative structure-activity relationship studies for potential rho-associated protein kinase inhibitorsGajo, Giovanna Cardoso; Assis, Tamiris Maria de; Assis, Letícia Cristina; Ramalho, Teodorico Castro; Cunha, Elaine Fontes Ferreira da
2010SAMTa - Uma nova proposta para análise computacional de dinâmicas molecularesCarvalho, Bernardo de Assis; Ramalho, Teodorico Castro; Cunha, Elaine Fontes Ferreira da; Lago, Daniel Guimarães do
Nov-2016Structure-based drugs design studies on spleen tyrosine kinase inhibitorsAssis, Letícia Cristina; Garcia, Letícia Santos; Mancini, Daiana Teixeira; Assis, Tamiris Maria; Silva, Daniela Rodrigues; Cardoso, Giovanna Gajo; Castro, Alexandre Alves de; Ramalho, Teodorico Castro; Cunha, Elaine Fontes Ferreira da
2016Synthesis, antiproliferative activities, and computational evaluation of novel isocoumarin and 3,4-dihydroisocoumarin derivativesGuimarães, Keller G.; Freitas, Rossimiriam P. de; Ruiz, Ana L. T. G.; Fiorito, Giovanna F.; Carvalho, João E. de; Cunha, Elaine Fontes Ferreira da; Ramalho, Teodorico C.; Alves, Rosemeire B.
1-Nov-2021Theoretical insights into the effect of halogenated substituent on the electronic structure and spectroscopic properties of the favipiravir tautomeric forms and its implications for the treatment of COVID-19Assis, Letícia Cristina; Castro, Alexandre Alves de; Jesus, João Paulo Almirão de; Cunha, Elaine Fontes Ferreira da; Nepovimova, Eugenie; Krejcar, Ondrej; Kuca, Kamil; Ramalho, Teodorico Castro; La Porta, Felipe de Almeida