Search Results - "Cuya, Teobaldo"

Theoretical investigations of human acetylcholinesterase inhibition efficiency by neurotoxic organophosphorus compounds by de Oliveira, Osmair Vital, Cuya, Teobaldo, Ferreira, Ernesto Correa, da Silva Gonçalves, Arlan

“…[Display omitted] •Study of the reactivity of nerve agents (NAs) using theoretical methods.•Energy gap is correlated with the lethality and physicochemical…”
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Molecular Modeling Study of Uncharged Oximes Compared to HI‑6 and 2‑PAM Inside Human AChE Sarin and VX Conjugates by Souza, Felipe Rodrigues de, Rodrigues Garcia, Danielle, Cuya, Teobaldo, Pimentel, André Silva, Gonçalves, Arlan da Silva, Alencastro, Ricardo Bicca de, França, Tanos Celmar Costa

“…The deleterious effects of nerve agents over the enzymes acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) turned these compounds into the most…”
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Computational Study on the Enzyme–Ligand Relationship between Cannabis Phytochemicals and Human Acetylcholinesterase: Implications in Alzheimer’s Disease by Vasquez, Roxanne, Batista, Leonardo, Cuya, Teobaldo

“…Cannabis has shown promise in treating various neurological disorders, including Alzheimer’s disease (AD). AD is a devastating neurodegenerative disorder that…”
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Docking and molecular dynamics studies of peripheral site ligand-oximes as reactivators of sarin-inhibited human acetylcholinesterase by de Almeida, Joyce S. F. D., Cuya Guizado, Teobaldo R., Guimarães, Ana P., Ramalho, Teodorico C., Gonçalves, Arlan S., de Koning, Martijn C., França, Tanos C. C.

“…In the present work, we performed docking and molecular dynamics simulations studies on two groups of long-tailored oximes designed as peripheral site binders…”
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A molecular modeling study of components of the ginger (Zingiber officinale) extract inside human butyrylcholinesterase: implications for Alzheimer disease by Cuya, Teobaldo, França, Tanos Celmar Costa

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A molecular dynamics study of components of the ginger (Zingiber officinale) extract inside human acetylcholinesterase: implications for Alzheimer disease by Cuya, Teobaldo, Baptista, Leonardo, Celmar Costa França, Tanos

“…Components of ginger (Zingiber officinale) extracts have been described as potential new drug candidates against Alzheimer disease (AD), able to interact with…”
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Ginger (Zingiber officinale) components as alternative for inhibition of the human dopamine receptor D2: a computational approach by Vasquez, Roxanne, Vento, Jaime, Costa França, Tanos Celmar, Cuya, Teobaldo

“…Human dopamine receptor D2 (DRD2) is one of the molecular targets for the drug development against some neurological disorders playing a vital role in the…”
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Solvation of anionic water-soluble porphyrins: A computational study by Guizado, Teobaldo R. Cuya, Louro, Sonia R. W., Pascutti, Pedro G., Anteneodo, Celia

“…Explicit solvent molecular dynamics simulations of meso‐tetra[4‐sulfonatophenyl] porphyrin (TPPS4−) in water were performed. The relation solute–solvent was…”
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Docking and molecular dynamics studies of new potential inhibitors of the human epidermal receptor 2 by Cortopassi, Wilian Augusto, Feital, Rafael José Cavalieri, Medeiros, Diogo de Jesus, Guizado, Teobaldo Ricardo Cuya, França, Tanos Celmar Costa, Pimentel, André Silva

“…Compounds similar to lapatinib and gefitinib have been investigated as potential inhibitors of the intracellular receptor tyrosine kinase (RTK) domain of the…”
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In-vitro evaluation studies of 7-chloro-4-aminoquinoline Schiff bases and their copper complexes as cholinesterase inhibitors by Zanon, Vanessa S., Lima, Josélia A., Cuya, Teobaldo, Lima, Flavia R.S., da Fonseca, Anna C.C., Gomez, Javier G., Ribeiro, Ronny R., França, Tanos C.C., Vargas, Maria D.

“…Alzheimer's disease (AD) is one of the most common age-related neurodegenerative disorders. Aggregation of amyloid-β peptide into extracellular plaques with…”
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The role of the oximes HI-6 and HS-6 inside human acetylcholinesterase inhibited with nerve agents: a computational study by Cuya, Teobaldo, Gonçalves, Arlan da Silva, da Silva, Jorge Alberto Valle, Ramalho, Teodorico C., Kuca, Kamil, C.C. França, Tanos

“…The oximes 4-carbamoyl-1-[({2-[(E)-(hydroxyimino) methyl] pyridinium-1-yl} methoxy) methyl] pyridinium (known as HI-6) and…”
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Investigating the selectivity of potential new inhibitors of dihydrofolate reductase from Yersinia pestis designed by molecular modeling by Bastos, Leonardo da Costa, de Souza, Felipe Rodrigues, Pereira Souza, Lucas Miguel, Forgione, Pat, Cuya, Teobaldo, de Alencastro, Ricardo Bicca, Pimentel, Andre Silva, Celmar Costa França, Tanos

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Analysis of Coxiela burnetti dihydrofolate reductase via in silico docking with inhibitors and molecular dynamics simulation by de Souza, Felipe Rodrigues, Guimarães, Ana Paula, Cuya, Teobaldo, de Freitas, Matheus Puggina, Gonçalves, Arlan da Silva, Forgione, Pat, Costa França, Tanos Celmar

“…Coxiella burnetii is a gram-negative bacterium able to infect several eukaryotic cells, mainly monocytes and macrophages. It is found widely in nature with…”
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Behavior of uncharged oximes compared to HI6 and 2-PAM in the human AChE-tabun conjugate: a molecular modeling approach by Rodrigues de Souza, Felipe, Rodrigues Garcia, Danielle, Cuya, Teobaldo, Kuca, Kamil, de Alencastro, Ricardo Bicca, França, Tanos Celmar Costa

“…Tabun is one of the most dangerous nerve agents because it has deleterious effects like inhibition of the essential enzymes acetylcholinesterase (AChE) and…”
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Computational study of the solvation of protoporphyrin IX and its Fe 2+ complex by Guizado, Teobaldo Cuya, da Rocha Pita, Samuel, Wanderley Louro, Sonia R., Geraldo Pascutti, Pedro

“…Molecular dynamics (MD) simulations of a well known hydrophobic structure, the heme (ferroprotoporphyrin IX) and its precursor in the heme synthesis,…”
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Computational study of the solvation of protoporphyrin IX and its Fe2+ complex by Guizado, Teobaldo Cuya, da Rocha Pita, Samuel, Wanderley Louro, Sonia R., Geraldo Pascutti, Pedro

“…Molecular dynamics (MD) simulations of a well known hydrophobic structure, the heme (ferroprotoporphyrin IX) and its precursor in the heme synthesis,…”
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Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis by Bastos, Leonardo da Costa, de Souza, Felipe Rodrigues, Guimarães, Ana Paula, Sirouspour, Mehdi, Cuya Guizado, Teobaldo Ricardo, Forgione, Pat, Ramalho, Teodorico Castro, França, Tanos Celmar Costa

“…In the present work, we propose to design drugs that target the enzyme dihydrofolate redutase (DHFR) as a means of a novel drug therapy against plague…”
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Structure-based de novo design, molecular docking and molecular dynamics of primaquine analogues acting as quinone reductase II inhibitors by Murce, Erika, Cuya-Guizado, Teobaldo Ricardo, Padilla-Chavarria, Helmut Isaac, França, Tanos Celmar Costa, Pimentel, Andre Silva

“…[Display omitted] •The analogues 3 and 4 have promising predictions on their toxicity compared with primaquine, intermediate binding interaction, but better…”
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