Molecular Homology Modeling
Mostrando 1-12 de 62 artigos, teses e dissertações.
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1. Efficacy of sertraline against Trypanosoma cruzi: an in vitro and in silico study
Abstract Background: Drug repurposing has been an interesting and cost-effective approach, especially for neglected diseases, such as Chagas disease. Methods: In this work, we studied the activity of the antidepressant drug sertraline against Trypanosoma cruzi trypomastigotes and intracellular amastigotes of the Y and Tulahuen strains, and investigated its
J. Venom. Anim. Toxins incl. Trop. Dis. Publicado em: 29/11/2018
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2. Molecular Modeling, Structural Analysis and Evaluation of 1-Deoxy-D-Xylulose-5-Phosphate Reductoisomerase (DXR) as a Putative Drug Target For Theileria Parva
ABSTRACT The apicomplexan parasite Theileria parva, the causative agent of ECF, is an important pathogen affecting both domestic and wild animals, causing major economic losses in the world. Problems such as high cost of drugs, development of resistance, and absence of effective vaccines prevent effective combating of the pathogen. Thus, it is necessary to e
Braz. arch. biol. technol.. Publicado em: 14/06/2018
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3. Molecular And 3D-Structural Characterization Of Fructose-1,6-Bisphosphate Aldolase Derived From Metroxylon Sagu
ABSTRACT Fructose-1,6-bisphosphate aldolase (FBAld) is an enzyme that catalyzes the cleavage of D-fructose-1,6-phosphate (FBP) to D-glyceraldehyde-3-phosphate (G3P) and dihydroxyacetone phosphate (DHAP), and plays vital role in glycolysis and gluconeogenesis. However, molecular characterization and functional roles of FBAld remain unknown in sago palm. Here
Braz. arch. biol. technol.. Publicado em: 22/06/2017
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4. Docking and QM/MM Studies of NS2B-NS3pro Inhibitors: a Molecular Target against the Dengue Virus
Dengue virus (DENV) has been characterized as having great clinical importance in the world, as there is no specific treatment against this virus. The NS2B-NS3pro complex is essential for the replication and maturation of DENV and is a potential pharmacological target. The present study aims to evaluate and understand the interactions and affinities (via mol
J. Braz. Chem. Soc.. Publicado em: 2017-05
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5. A Computational Protein Structure Refinement of the Yeast Acetohydroxyacid Synthase
A combined molecular modeling and molecular dynamics simulation was carried out to obtain an improved description of the yeast acetohydroxyacid synthase (AHAS) in aqueous solution. After a thorough homology modeling, the AHAS catalytic dimer was subjected to a molecular dynamics (MD) simulation to analyze its behavior and optimize its geometry. The AHAS 3
J. Braz. Chem. Soc.. Publicado em: 2015-08
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6. Molecular docking of Anopheles gambiae and Aedes aegypti glutathione S-transferases epsilon 2 (GSTE2) against usnic acid: an evidence of glutathione conjugation
The aim of this study was to develop a theoretical model using Anopheles gambiae GSTE2 structure as template for Aedes aegypti GSTE2 by homology modeling Docking simulations were performed for both the enzymes against usnic acid in neutral and anionic forms. Ramachandran plot revealed that 93.9% of the GSTE2 model residues were located on most favored region
Braz. arch. biol. technol.. Publicado em: 2014-10
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7. In silico molecular modeling and docking studies on the leishmanial tryparedoxin peroxidase
Leishmaniasis is one of the most common form of neglected parasitic disease that affects about 350 million people worldwide. Leishmanias have a trypanothione mediated hydroperoxide metabolism to eliminate endogenous or exogenous oxidative agents. Both of 2-Cys peroxiredoxin (Prx) and glutathione peroxidase type tryparedoxin peroxidase (Px) are the terminal e
Braz. arch. biol. technol.. Publicado em: 2014-04
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8. Estudos físico-químicos e bioquímicos de uma proteína de 21 kDa do Trypanosoma cruzi / Physico-chemical and biochemical studies of a 21 kDa protein of Trypanosoma cruzi
A proteína P21 do Trypanosoma cruzi participa no processo de infecção da célula hospedeira, desse modo é de grande importância: elucidar as vias de sinalização induzidas pela proteína, bem como caracterizar a nível molecular e estrutural a P21. O que vai auxiliar no entendimento da função biológica da P21 e sua participação no processo de infe
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 26/01/2012
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9. Modelagem molecular aplicada ao estudo de reações de inibição enzimática com aplicação potencial no controle de Leishmania amazonensis. 2010. / Applied molecular modeling to the enzymatic inhibition reactions study with Leishmania amazonensis controls potential application. 2010.
Parasitic protozoan diseases, transmitted by blood-feeding insects, constitute the worlds most widely spread human health problem. It is estimated that three million people suffer from a parasitic infection (mainly trypanosomatid and apicomplexan parasites), responsible for important human diseases. The compounds here studied constitute the amidines and the
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 11/06/2010
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10. Molecular cloning and expression profiling of a chalcone synthase gene from hairy root cultures of Scutellaria viscidula Bunge
A cDNA encoding chalcone synthase (CHS), the key enzyme in flavonoid biosynthesis, was isolated from hairy root cultures of Scutellaria viscidula Bunge by rapid amplification of cDNA ends (RACE). The full-length cDNA of S. viscidula CHS, designated as Svchs (GenBank accession no. EU386767), was 1649 bp with a 1170 bp open reading frame (ORF) that corresponde
Genetics and Molecular Biology. Publicado em: 23/04/2010
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11. Estudo da modelagem molecular do receptor canabinóide CB1 e suas interações com o ∆9 - THC / Molecular modeling study of CB1 cannabinoid receptor and its interaction with delta-9-THC
Marijuana (Cannabis sativa) is a widely used plant and its various applications have important benefits. The plant Cannabis sativa has been used by man for centuries for eating, medicinal practices and religious rituals. In human subjects, its effects include analgesia, alterations in perceptions, cognition, memory and psychomotor activity. The cannabinoid c
Publicado em: 2009
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12. Estudos de modelagem molecular e relação estrutura atividade da oncoproteína hnRNP K e ligantes / Molecular modeling and structure activity relationship studies of the hnRNP K oncoprotein and ligands.
The Brazilian Project Genoma Câncer (PGHC) supported by FAPESP and the Ludwig Institute for Cancer Research, intended to identify the genes involved in the most common cases of cancer in Brazil. In this project about a million of gene sequences were identified. The major contribution was made in breast, colorectal and head and neck cancers. The results obta
Publicado em: 2008