Interactions of Co, Cu, and non-metal phthalocyanines with external structures of SARS-CoV-2 using docking and molecular dynamics
Alencar, Wilson Luna Machado, da Silva Arouche, Tiago, Neto, Abel Ferreira Gomes, de Castro Ramalho, Teodorico, de Carvalho Júnior, Raul Nunes, de Jesus Chaves Neto, Antonio Maia
Published in Scientific reports (28.02.2022)
Published in Scientific reports (28.02.2022)
Get full text
Journal Article
Synthesis, Biological Evaluation, and Docking Studies of Novel Bisquaternary Aldoxime Reactivators on Acetylcholinesterase and Butyrylcholinesterase Inhibited by Paraoxon
Kuca, Kamil, Jun, Daniel, Junova, Lucie, Musilek, Kamil, Hrabinova, Martina, da Silva, Jorge Alberto Valle, Ramalho, Teodorico Castro, Valko, Marian, Wu, Qinghua, Nepovimova, Eugenie, França, Tanos Celmar Costa
Published in Molecules (Basel, Switzerland) (07.05.2018)
Published in Molecules (Basel, Switzerland) (07.05.2018)
Get full text
Journal Article
Publisher Correction: Interactions of Co, Cu, and non-metal phthalocyanines with external structures of SARS-CoV-2 using docking and molecular dynamics
Alencar, Wilson Luna Machado, da Silva Arouche, Tiago, Neto, Abel Ferreira Gomes, de Castro Ramalho, Teodorico, de Carvalho Júnior, Raul Nunes, de Jesus Chaves Neto, Antonio Maia
Published in Scientific reports (14.03.2022)
Published in Scientific reports (14.03.2022)
Get full text
Journal Article
Effect of drug metabolism in the treatment of SARS-CoV-2 from an entirely computational perspective
de Jesus, João Paulo Almirão, Assis, Letícia Cristina, de Castro, Alexandre Alves, da Cunha, Elaine Fontes Ferreira, Nepovimova, Eugenie, Kuca, Kamil, de Castro Ramalho, Teodorico, de Almeida La Porta, Felipe
Published in Scientific reports (07.10.2021)
Published in Scientific reports (07.10.2021)
Get full text
Journal Article
Iron and molybdenum mixed oxide supported on Al-PILC for the catalytic oxidative desulfurization of dibenzothiophene in simulated diesel fuel
Tireli, Aline Auxiliadora, do Rosário Guimarães, Iara, Mello Mattos de Castro, Guilherme, Gonçalves, Mateus Aquino, de Castro Ramalho, Teodorico, Guerreiro, Mário Cesar
Published in Environmental science and pollution research international (01.05.2020)
Published in Environmental science and pollution research international (01.05.2020)
Get full text
Journal Article
Editorial: In silico Methods for Drug Design and Discovery
Brogi, Simone, Ramalho, Teodorico Castro, Kuca, Kamil, Medina-Franco, José L., Valko, Marian
Published in Frontiers in chemistry (07.08.2020)
Published in Frontiers in chemistry (07.08.2020)
Get full text
Journal Article
Chitosan-iron oxide hybrid composite: mechanism of hexavalent chromium removal by central composite design and theoretical calculations
Chagas, Pricila Maria Batista, Caetano, Aline Aparecida, Rossi, Marco Aurélio, Gonçalves, Mateus Aquino, de Castro Ramalho, Teodorico, Corrêa, Angelita Duarte, do Rosário Guimarães, Iara
Published in Environmental science and pollution research international (01.06.2019)
Published in Environmental science and pollution research international (01.06.2019)
Get full text
Journal Article
Applications of docking and molecular dynamic studies on the search for new drugs against the biological warfare agents Bacillus anthracis and Yersinia pestis
França, Tanos Celmar Costa, Guimarães, Ana Paula, Cortopassi, Wilian Augusto, Oliveira, Aline Alves, Ramalho, Teodorico Castro
Published in Current computer-aided drug design (01.12.2013)
Published in Current computer-aided drug design (01.12.2013)
Get more information
Journal Article
Theoretical 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-19
Assis, Letícia Cristina, de Castro, Alexandre Alves, de Jesus, João Paulo Almirão, da Cunha, Elaine Fontes Ferreira, Nepovimova, Eugenie, Krejcar, Ondrej, Kuca, Kamil, Ramalho, Teodorico Castro, La Porta, Felipe de Almeida
Published in RSC advances (01.11.2021)
Published in RSC advances (01.11.2021)
Get full text
Journal Article
Rationalising the regioselectivity of substituted phenols from the FERMO concept: stereoelectronic effects on protonation and functionalization
Braga, Letícia Santos, Henriques Soares Leal, Daniel, Ramalho, Teodorico Castro
Published in Molecular simulation (03.05.2022)
Published in Molecular simulation (03.05.2022)
Get full text
Journal Article
MD Simulations to Calculate NMR Relaxation Parameters of Vanadium(IV) Complexes: A Promising Diagnostic Tool for Cancer and Alzheimer's Disease
Santos, Rodrigo Mancini, Tavares, Camila Assis, Santos, Taináh Martins Resende, Rasouli, Hassan, Ramalho, Teodorico Castro
Published in Pharmaceuticals (Basel, Switzerland) (27.11.2023)
Published in Pharmaceuticals (Basel, Switzerland) (27.11.2023)
Get full text
Journal Article
Photocatalytic degradation of methylene blue dye by TiO2 supported on magnetic core shell (Si@Fe) surface
de Moura, Stéfany Gonçalves, Ramalho, Teodorico Castro, de Oliveira, Luiz Carlos Alves, Dauzakier, Ligiane Carolina Leite, Magalhães, Fabiano
Published in Journal of the Iranian Chemical Society (01.03.2022)
Published in Journal of the Iranian Chemical Society (01.03.2022)
Get full text
Journal Article
A simple methodology for obtaining novel heterojunction photocatalyst NiO/δ-FeOOH: a theoretical and experimental study
Bonesio, Mariana de Rezende, Nogueira, Francisco Guilherme Esteves, Mancini, Daiana Teixeira, Ribeiro, Lucas S., Ramalho, Teodorico Castro
Published in Journal of the Iranian Chemical Society (01.02.2023)
Published in Journal of the Iranian Chemical Society (01.02.2023)
Get full text
Journal Article
Molecular modeling studies on the interactions of 7-methoxytacrine-4-pyridinealdoxime, 4-PA, 2-PAM, and obidoxime with VX-inhibited human acetylcholinesterase: a near attack conformation approach
da Silva, Jorge Alberto Valle, Nepovimova, Eugenie, Ramalho, Teodorico Castro, Kuca, Kamil, Celmar Costa França, Tanos
Published in Journal of enzyme inhibition and medicinal chemistry (01.01.2019)
Published in Journal of enzyme inhibition and medicinal chemistry (01.01.2019)
Get full text
Journal Article
Theoretical Studies Aimed at Finding FLT3 Inhibitors and a Promising Compound and Molecular Pattern with Dual Aurora B/FLT3 Activity
Fernandes, Ítalo Antônio, Braga Resende, Déborah, Ramalho, Teodorico Castro, Kuca, Kamil, da Cunha, Elaine Fontes Ferreira
Published in Molecules (Basel, Switzerland) (09.04.2020)
Published in Molecules (Basel, Switzerland) (09.04.2020)
Get full text
Journal Article