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Jul-2018Design of Novel N-Myristoyltransferase Inhibitors of Leishmania donovani Using Four-Dimensional Quantitative Structure-Activity Relationship AnalysisSantos-Garcia, Letícia; Silva, Daniela R.; Assis, Letícia C.; Assis, Tamiris M. de; Gajo, Giovanna C.; Fernandes, Ítalo Antônio; Ramalho, Teodorico C.; Cunha, Elaine F. F. da
Jul-2018Design of novel N-myristoyltransferase inhibitors of leishmania donovani using four-dimensional quantitative structure-activity relationship analysisSantos-Garcia, Letícia; Silva, Daniela R.; Assis, Letícia C.; Assis, Tamiris M. de; Gajo, Giovanna C.; Fernandes, Ítalo Antônio; Ramalho, Teodorico C.; Cunha, Elaine F. F. da
Abr-2020Detection of chemical weapon agents using spectroscopic probes: a computational studyBraga, Letícia S.; Silva, Érika F.; Mancini, Daiana T.; Rocha, Eduardo P. da; Cunha, Elaine F. F. da; Ramalho, Teodorico C.
15-Abr-2010Development of new acetylcholinesterase reactivators: molecular modeling versus in vitro dataRamalho, Teodorico C.; França, Tanos C.C.; Rennó, Magdalena N.; Guimarães, Ana P.; Cunha, Elaine F. F. da; Kuča, Kamil
Ago-2019Development of technologies applied to the biodegradation of warfare nerve agents: theoretical evidence for asymmetric homogeneous catalysisPereira, Ander Francisco; Castro, Alexandre A. de; Soares, Flávia Villela; Leal, Daniel Henriques Soares; Cunha, Elaine F. F. da; Mancini, Daiana Teixeira; Ramalho, Teodorico C.
Ago-2019Disarming Pseudomonas aeruginosa Virulence by the Inhibitory Action of 1,10-Phenanthroline-5,6-Dione-Based Compounds: Elastase B (LasB) as a Chemotherapeutic TargetGaldino, Anna Clara Milesi; Viganor, Lívia; Castro, Alexandre Alves de; Cunha, Elaine F. F. da; Mello, Thaís P.; Feijó, Larissa Mattos; Pereira, Marcos D.; Hunt, Mary C.; O'Shaughnessy, Megan Sarah; Howe, Orla; Michael, Devereux; McCann, Malachy; Ramalho, Teodorico de Castro; Branquinha, Marta Helena; Santos, André L. S.
2019Does induced current density explain the C–H and C–F Perlin effects?Martins, Francisco A.; Pires, Felipe C.; Cunha, Elaine F. F. da; Freitas, Matheus P.
Ago-2014Dynamics, NMR parameters and hyperfine coupling constants of the Fe3O4(100)-water interface: implications for MRI probesGonçalves, Mateus A.; Peixoto, Fernando C.; Cunha, Elaine F. F. da; Ramalho, Teodorico C.
2023Evaluation of autophagy inhibition to combat cancer: (vanadium complex)-protein interactions, parameterization, and validation of a new force fieldSantos, Taináh M. R.; Tavares, Camila A.; Pereira, Ander F.; Cunha, Elaine F. F. da; Ramalho, Teodorico C.
2023Exploring electronic, structural and dynamics parameters of phenylbenzothiazole complexes with Mn2+, Cu2+ and Zn2+ for designing new magnetic resonance imaging (MRI) probes: congruence between computation and spectroscopic dataRosa, Isael Aparecido; Gonçalves, Mateus A. ,; Krambrock, Klaus Wilhelm Heinrich; Santos, Marcelo Henrique dos; Braga, Letícia S.; Cunha, Elaine F. F. da; Ramalho, Teodorico C.
2012Exploring MIA-QSARs for farnesyltransferase inhibitory effect of antimalarial compounds refined by docking simulationsDeeb, Omar; Alfalah, Sherin; Freitas, Matheus P.; Cunha, Elaine F. F. da; Ramalho, Teodorico C.
2015Exploring structure-based drug design for the development of multi-target antihypertensivesMota, Estella G. da; Cunha, Elaine F. F. da; Freitas, Matheus P.
2012First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans?Matos, Karina S.; Cunha, Elaine F. F. da; Gonçalves, Arlan da Silva; Wilter, Alan; Kuča, Kamil; França, Tanos C. C.; Ramalho, Teodorico C.
2016Flexibility in the molecular design of acetylcholinesterase reactivators: probing representative conformations by chemometric techniques and docking/QM calculationsLima, Willian E. A. de; Pereira, Ander F.; Castro, Alexandre A. de; Cunha, Elaine F. F. da; Ramalho, Teodorico C.
2019Future therapeutic perspectives into the Alzheimer’s disease targeting the oxidative stress hypothesisTeixeira, Jéssika P.; Castro, Alexandre A. de; Soares, Flávia V.; Cunha, Elaine F. F. da; Ramalho, Teodorico C.
Abr-2010Host–guest complexation of a nitroheterocyclic compound with cyclodextrins: a spectrofluorimetric and molecular modeling studyGrillo, Renato; Melo, Nathalie F. S. de; Araújo, Daniele R. de; Trossini, Gustavo H. G.; Cunha, Elaine F. F. da; Ramalho, Teodorico de Castro; Fraceto, Leonardo Fernandes
12-Abr-2021Hybrid materials based on magnetic iron oxides with benzothiazole derivatives: a plausible potential spectroscopy probeCorrêa, Silviana; Rosa, Isael Aparecido; Andolpho, Gustavo A.; Assis, Letícia Cristina de; Pires, Maíra dos S.; Lacerda, Lívia C. T.; Nogueira, Francisco G. E.; Cunha, Elaine F. F. da; Nepovimova, Eugenie; Kuca, Kamil; Ramalho, Teodorico C.
2014Hydrophobic noncovalent interactions of inosine-phenylalanine: a theoretical model for investigating the molecular recognition of nucleobasesSantos, Lucas A.; Cunha, Elaine F. F. da; Freitas, Matheus P.; Ramalho, Teodorico C.
Nov-2022In silico modeling of the AHAS inhibition of an augmented series of pyrimidine herbicides and design of novel derivativesFaria, Adriana C. de; Daré, Joyce K.; Cunha, Elaine F. F. da; Freitas, Matheus P.
2014In silico study of leishmania donovani α-β tubulin and inhibitorsAssis, Tamiris M.; Mancini, Daiana T.; Ramalho, Teodorico C.; Cunha, Elaine F. F. da