Molecular Modelling
Mostrando 1-12 de 109 artigos, teses e dissertações.
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1. Expedient Microwave-Assisted Synthesis of Bis(n)-lophine Analogues as Selective Butyrylcholinesterase Inhibitors: Cytotoxicity Evaluation and Molecular Modelling
In the brain of patients with chronic Alzheimer’s disease (AD), the butyrylcholinesterase (BuChE) levels rise while the acetylcholinesterase (AChE) levels decrease. Therefore, development of new selective BuChE inhibitors is of vital importance. Here we present a series of bis(n)-lophine analogues, where two lophine derivatives are connected by a methylene
J. Braz. Chem. Soc.. Publicado em: 2021-06
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2. Molecular Modelling Study of Heteroarylamide/Sulfonamide Compounds with Antitrypanosomal Activity
According to the World Health Organization (WHO), Chagas disease (CD), whose etiological agent is the Trypanosoma cruzi (T. cruzi) parasite, affects about eight million people, mainly in Latin America. The cruzain enzyme is highlighted among the main biological targets, since it is the most abundant of the cysteine protease class from T. cruzi and is involve
J. Braz. Chem. Soc.. Publicado em: 2021-01
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3. NO Photorelease from a Ruthenium Complex Assisted by Formation of a Supramolecular Dimer
This work presents the NO release from compound [Ru(biq)2(H2O)(NO)](PF6)3 (biq = 2,2’-biquinoline) with visible light irradiation (λirrad = 660 nm), assisted by the low-absorbing photosensitizer [Ru(biq)2Cl2]. The structure of both compounds were characterized by means of ESI-MS (electrospray ionization mass spectrometry). The NO+ stretching, ν(NO) = 199
J. Braz. Chem. Soc.. Publicado em: 2020-11
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4. An Expedient Synthesis of Tacrine-Squaric Hybrids as Potent, Selective and Dual-Binding Cholinesterase Inhibitors
The restoration of acetylcholine levels in the brain by inhibition of cholinesterases is currently the most successful therapeutic strategy to treat neurodegenerative disorders. In this context, tacrine has been largely investigated as a starting scaffold for the development of promising new anticholinesterases compounds for the treatment of neurodegenerativ
J. Braz. Chem. Soc.. Publicado em: 2020-05
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5. Synthesis, Molecular Modelling and Anticancer Activities of New Molecular Hybrids Containing 1,4-Naphthoquinone, 7-Chloroquinoline, 1,3,5-Triazine and Morpholine Cores as PI3K and AMPK Inhibitors in the Metastatic Melanoma Cells
Three molecular hybrids containing 1,4-naphthoquinones, 1,3,5-triazines, morpholine and 7-chloroquinoline, which have recognized contributions to the biological activity of many drugs, were synthesized in yields ranging from 43-84%. All hybrids were obtained in three steps starting from readily available reactants: lawsone, cyanuric chloride, morpholine and
J. Braz. Chem. Soc.. Publicado em: 16/09/2019
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6. Facial Selectivity between Carbohydrates and Aromatic Amino Acids Explained by a Combination of NCI, NBO and EDA Techniques with NMR Spectroscopy
The influence of electrostatic and dispersion components of intermolecular interactions on the recognition of carbohydrates by aromatic protein residues is important for many biological processes. Interactions between glucose and galactose and aromatic moieties of tryptophan, phenylalanine and histidine were investigated through 1H nuclear magnetic resonance
J. Braz. Chem. Soc.. Publicado em: 08/04/2019
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7. Synthesis and molecular modelling studies of pyrimidinones and pyrrolo[3,4-d]-pyrimidinodiones as new antiplasmodial compounds
BACKGROUND Malaria is responsible for 429,000 deaths per year worldwide, and more than 200 million cases were reported in 2015. Increasing parasite resistance has imposed restrictions to the currently available antimalarial drugs. Thus, the search for new, effective and safe antimalarial drugs is crucial. Heterocyclic compounds, such as dihydropyrimidinone
Mem. Inst. Oswaldo Cruz. Publicado em: 18/06/2018
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8. 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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9. An in silico Study of Benzophenone Derivatives as Potential Non-Competitive Inhibitors of Trypanosoma cruzi and Leishmania Amazonensis Cysteine Proteinases
This study investigates the mechanisms of interaction between benzophenone derivatives and cruzain and Llacys1 (the protein expressed by cysteine protease gene isoform 1 of L. amazonensis) by homology modelling, docking and molecular dynamics simulation. The results predict that the same binding site in cruzain and Llacys1 is involved in complexes with benzo
J. Braz. Chem. Soc.. Publicado em: 2018-03
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10. Insights into cytochrome bc1 complex binding mode of antimalarial 2-hydroxy-1,4-naphthoquinones through molecular modelling
BACKGROUND Malaria persists as a major public health problem. Atovaquone is a drug that inhibits the respiratory chain of Plasmodium falciparum, but with serious limitations like known resistance, low bioavailability and high plasma protein binding. OBJECTIVES The aim of this work was to perform molecular modelling studies of 2-hydroxy-1,4-naphthoquinones
Mem. Inst. Oswaldo Cruz. Publicado em: 2017-04
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11. Successful application of virtual screening and molecular dynamics simulations against antimalarial molecular targets
The main challenge in the control of malaria has been the emergence of drug-resistant parasites. The presence of drug-resistant Plasmodium sp. has raised the need for new antimalarial drugs. Molecular modelling techniques have been used as tools to develop new drugs. In this study, we employed virtual screening of a pyrazol derivative (Tx001) against four ma
Mem. Inst. Oswaldo Cruz. Publicado em: 10/11/2016
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12. Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors
Reverse transcriptase (RT) is a multifunctional enzyme in the human immunodeficiency virus (HIV)-1 life cycle and represents a primary target for drug discovery efforts against HIV-1 infection. Two classes of RT inhibitors, the nucleoside RT inhibitors (NRTIs) and the nonnucleoside transcriptase inhibitors are prominently used in the highly active antiretrov
Mem. Inst. Oswaldo Cruz. Publicado em: 2015-11