Molecular Modeling
Mostrando 13-24 de 589 artigos, teses e dissertações.
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13. Ecological niche differentiation between Acanthodactylus micropholis and A. khamirensis (Sauria: Lacertidae) in southern Iran
ABSTRACT Acanthodactylus micropholis Heidari, Rastegar-Pouyani, Rastegar-Pouyani & Rajabizadeh, 2013 and A. khamirensis Blanford, 1874 are genetically and morphologically distinct, but their ecological differentiation has not previously been evaluated. The ecological niche models of these two sister species Acanthodactylus were reconstructed using climate an
Zoologia (Curitiba). Publicado em: 06/06/2019
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14. Modelos de inmunidad en estudiantes universitarios: su evolución como resultado de un proceso de enseñanza
Abstract The study of the evolution of the conceptual models of students is a topic of current importance in the didactics of science. Initial studies in the field of modeling were oriented toward describing the models of students and teachers and professors in different fields of knowledge with important results in didactics. Today, and particularly in this
Educ. Pesqui.. Publicado em: 21/01/2019
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15. 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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16. 4-Phenyl-1,3-thiazole-2-amines as scaffolds for new antileishmanial agents
Abstract Background: There is still a need for new alternatives in pharmacological therapy for neglected diseases, as the drugs available show high toxicity and parenteral administration. That is the case for the treatment of leishmaniasis, particularly to the cutaneous clinical form of the disease. In this study, we present the synthesis and biological scr
J. Venom. Anim. Toxins incl. Trop. Dis. Publicado em: 18/10/2018
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17. VALIDATION OF COMPUTATIONAL METHODS APPLIED IN MOLECULAR MODELING OF CAFFEINE WITH EPITHELIAL ANTICANCER ACTIVITY: THEORETICAL STUDY OF GEOMETRIC, THERMOCHEMICAL AND SPECTROMETRIC DATA
Models validation in QSAR, pharmacophore, docking, and others, can ensure the accuracy and reliability of future predictions in design and selection of molecules with biological activity. In these study, the caffeine molecule was optimized using Hartree-Fock (HF) and Density Functional Theory (DFT/B3LYP) methods, with seven basis sets. Linear correlation dat
Quím. Nova. Publicado em: 2018-07
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18. 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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19. Structure analysis of capsid protein of Porcine circovirus type 2 from pigs with systemic disease
Abstract Economic losses with high mortality rate associated with Porcine circovirus type 2 (PCV2) is reported worldwide. PCV2 commercial vaccine was introduced in 2006 in U.S. and in 2008 in Brazil. Although PCV2 vaccines have been widely used, cases of PCV2 systemic disease have been reported in the last years. Eleven nursery or fattening pigs suffering fr
Braz. J. Microbiol.. Publicado em: 2018-06
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20. Perspectives on the modeling of the neuromusculoskeletal system to investigate the influence of neurodegenerative diseases on sensorimotor control
Abstract Introduction The understanding of the neurophysiological mechanisms underlying movement control can be much furthered using computational models of the neuromusculoskeletal system. Biologically based multi-scale neuromusculoskeletal models have a great potential to provide new theories and explanations related to mechanisms behind muscle force gen
Res. Biomed. Eng.. Publicado em: 17/05/2018
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21. Design, Synthesis, Biological Evaluation and Molecular Modeling Studies of Novel Eugenol Esters as Leishmanicidal Agents
Leishmaniasis is a neglected pathology with a high incidence worldwide, and is a governmental health issue due to the increased morbidity and mortality associated with the disease and a scarce therapeutic arsenal. Cysteine proteases have been investigated as targets for new drugs because they are essential in the infectivity of the parasite during its intera
J. Braz. Chem. Soc.. Publicado em: 2018-04
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22. From Medicinal Chemistry to Human Health: Current Approaches to Drug Discovery for Cancer and Neglected Tropical Diseases
ABSTRACT Scientific and technological breakthroughs have compelled the current players in drug discovery to increasingly incorporate knowledge-based approaches. This evolving paradigm, which has its roots attached to the recent advances in medicinal chemistry, molecular and structural biology, has unprecedentedly demanded the development of up-to-date comput
An. Acad. Bras. Ciênc.. Publicado em: 15/02/2018
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23. Effect of Selenite and Selenate Application on Mineral Composition of Lettuce Plants Cultivated Under Hydroponic Conditions: Nutritional Balance Overview Using a Multifaceted Study
The effect of selenate and selenite enrichment on mineral composition of a red type of lettuce cv. “Veneza roxa” was evaluated using inductively coupled plasma-optical emission spectroscopy (ICP OES), molecular modeling and principal component analysis (PCA). Both Se species did not show toxicity, while selenate promoted the greatest Se accumulation by t
J. Braz. Chem. Soc.. Publicado em: 2018-02
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24. Mathematical modeling of the batch adsorption of proteins on new restricted access media with poly(ethylene glycol) as a semi-permeable barrier using compact finite differences
Abstract In this work we describe a mathematical analysis of the batch adsorption process of several proteins using a new restricted access medium consisting of agarose beads grafted with poly(ethylene glycol) (PEG) as a semi-permeable barrier and immobilized metal ions or ion exchange groups as binding sites. The model was fitted to experimental data, allow
Braz. J. Chem. Eng.. Publicado em: 2018-01