A5040369923- Computational Drug Discovery Methods
- DNA and Nucleic Acid Chemistry
- Click Chemistry and Applications
- Protein Structure and Dynamics
- Organic Chemistry Cycloaddition Reactions
- Analytical Chemistry and Chromatography
- Synthesis and Reactivity of Sulfur-Containing Compounds
- Insect Pest Control Strategies
- Bioinformatics and Genomic Networks
- Structural and Chemical Analysis of Organic and Inorganic Compounds
- Synthesis of Organic Compounds
- Sulfur-Based Synthesis Techniques
- Synthesis and Characterization of Heterocyclic Compounds
- Synthesis and biological activity
- Synthesis and Biological Evaluation
- thermodynamics and calorimetric analyses
- Protein Interaction Studies and Fluorescence Analysis
- Advanced biosensing and bioanalysis techniques
- Molecular spectroscopy and chirality
- RNA and protein synthesis mechanisms
- Hops Chemistry and Applications
- Cholinesterase and Neurodegenerative Diseases
- Genomics and Rare Diseases
- Chemical Synthesis and Reactions
- Molecular Spectroscopy and Structure
Universidade Federal de Minas Gerais
2010-2024
University of Antwerp
2018
Centro Universitário de Belo Horizonte
2010
Universidade de São Paulo
1993-1994
Instituto de Botânica
1990
Abstract In this study, we carried out a comparative analysis between two classical methodologies to prospect residue contacts in proteins: the traditional cutoff dependent (CD) approach and free Delaunay tessellation (DT). addition, alternative coarse‐grained forms represent residues were tested: using alpha carbon (CA) side chain geometric center (GC). A database was built, comprising three top classes: all alpha, beta, alpha/beta. We found that value at about 7.0 Å emerges as an important...
Insulin-like growth factor 1 receptor (IGF1R) acts as a critical mediator of cell proliferation and survival. Many single nucleotide polymorphisms (SNPs) found in the IGF1R gene have been associated with various diseases, including both breast prostate cancer. The genetics these diseases could be better understood by knowing functions SNPs. In this study, we performed comprehensive analysis functional structural impact all known SNPs using publicly available computational prediction tools....
A new metric for the evaluation of model performance in field virtual screening and quantitative structure-activity relationship applications is described. This has been termed power defined as fraction true positive rate divided by sum false rates, a given cutoff threshold. The this compared with alternative metrics such enrichment factor, relative receiver operating curve correct classification rate, Matthews correlation coefficient Cohen's kappa coefficient. found to be quite robust...
In this work, we introduced 3D-Pharma, a new Ligand-Based Virtual Screening method that uses fingerprints of pharmacophore triplets at atomic resolutions to build very simple and predictive models. Within 3D-Pharma the molecules are described by multiple representations comprehend several prototropic species conformations (multiple species, mode approach). All compound concatenated into unique fingerprint accounts for most its chemical conformational diversity. The biological activity an...
This paper reports the in silico prediction of biological activities lignans from Diphylleia cymosa and Podophyllum hexandrum combined with an vitro bioassays. The extracts leaves, roots rhizomes both species were evaluated for their antibacterial, anticholinesterasic, antioxidant cytotoxic activities. A group 27 was selected using Active-IT system 1987 ligand-based bioactivity models. approach properly validated several ethnopharmacological uses known confirmed, whilst others should be...
Species of Aspidosperma are traditionally used to treat malaria, leishmaniasis, microbial, and inflammatory diseases. subincanum Mart. known as “guatambu” is in Brazilian traditional medicine diabetes, hypercholesterolemia, digestive Its tonic properties have been employed by the indigenous populations stimulate circulatory genitourinary tracts improve respiratory function well relieve spasms reduce fever. The species contain antitumoural antimalarial indole alkaloids. In present study,...
Motivation: The presence of nsSNPs in genes encoding drug targets, or metabolizing enzymes has been increasingly associated with response and diseases. use computational tools to analyze sequence structure data proteins can contribute increase prediction efficiency the impact caused by these nsSNPs. Results: We have developed TargetSNPdb, a database server that contains predictions structural functional protein coding genes, including target enzyme genes. analysis results obtained from...
Motivation: The presence of nsSNPs in genes encoding drug targets, or metabolizing enzymes has been increasingly associated with response and diseases. use computational tools to analyze sequence structure data proteins can contribute increase prediction efficiency the impact caused by these nsSNPs. Results: We have developed TargetSNPdb, a database server that contains predictions structural functional protein coding genes, including target enzyme genes. analysis results obtained from...
Berenil, an anti-trypanosomal agent, is a dicationic bis-benzamidine that has been classified as minor groove binding ligand in AT-rich regions of DNA. However, previous studies have suggested berenil can bind to various DNA double strands exhibiting both intercalative and modes. In this work we present biophysical study analyzing the interaction between two synthetic DNAs suggests molecule shows mixed behaviour when stranded It possible more than one dodecamers strands. The second may be...
Analysis of ligand-protein structures can elucidate many biological mechanisms and guide molecular docking studies. Intermolecular interactions be encoded in different ways. Binary vectors that represent information called “interaction fingerprints,” working with them is a good strategy to work large set structures. We developed NEQUIM Contact System (NCS) software generates analyzes interaction fingerprints protein-ligand complexes. employed encoding available using NCS we implemented new...
NEQUIM Contact System (NCS) is a system to generate and analyze interaction vectors of protein-ligand complexes. Core features include multiple views vectors, selection options, cluster analysis the generation vector models. The input could be from PDB format or files generated by automatic docking softwares AutoDock/Vina Surflex. Availability: NCS available free charge SourceForge web site https://sourceforge.net/projects/nequimcontacts
The in situ DNA-damaging capacity of berenil (1) has been investigated usingan electrochemical approach employing double stranded (ds) DNA-modified glassy carbonelectrode biosensors. Electrochemical voltammetric sensing damage caused by 1 todsDNA was monitored the appearance peaks diagnostic oxidation guanineand adenine. When incorporated directly onto biosensor surface, DNA damagecould be observed at concentrations additive as low 10 μM. In contrast, when thedsDNA-modified exposed to 1,...
The new triterpene friedelan-1,3,21-trione, the known compounds friedelan-3-one, 3β-friedelinol, 3,4-seco-friedelan-3-oic acid, 28-hydroxyfriedelan-3-one, friedelan-3-oxo-28-al, friedelan-3,21-dione, 30-hydroxyfriedelan-3-one, a mixture of 30-hydroxyfriedelan-3-one/21α-hydroxyfriedelan-3-one, 21β-hydroxyfriedelan-3-one, gutta-percha, squalene, and palmitic/stearic/oleic acids were isolated from hexane extracts leaves branches T. micrantha.Their chemical structures established by Fourier...
Silver complexes containing 1,10-phenanthroline as a coordinated ligand have been of great interest due to their antibacterial and antifungal pharmacological properties. In this paper, we describe the synthesis new partial inclusion complex bis(1,10-phenanthroline)silver(I) salicylate in β-cyclodextrin (β-CD) which was synthesized with good yield. The compounds were characterized by FTIR, 1H, 13C NMR including 1H−1H COSY, TGA/DSC, elemental analysis (CHN), X-ray powder diffraction. results...
Lupeol, a triterpene frequently found in Asteraceae plant species, showed moderate to low activity different strains of Plasmodium falciparum, the most virulent malaria etiological agents.In this work, lupeol was isolated from Parahancornia fasciculata, that is used treat Amazonia region.In search more derivatives, five new 1,2,3-triazole hybrid molecules were synthetized by copper-catalyzed azide-alkyne cycloaddition.The antiplasmodial semi-synthetic compounds evaluated lactate...
Ethanolic (EB) extract and hexanic (SH) hydromethanolic (SEM) sub-extracts of Humulus lupulus leaves were submitted to cytotoxicity evaluation phytochemical methods. The effect EB SEM on cellular cycle was evaluated by propidium iodide method the phases quantified through flow cytometry. assessment done using T24 MRC5 cells, with (25-1200 µg/mL). By means UPLC-DAD-MS/MS data identified flavonoids astragaline, nicotiflorin, kaempferol-7-O-rutinoside, robinin, hyperin, rutin,...
Serine-proteases are involved in vital processes virtually all species. They important targets for researchers studying the relationships between protein structure and activity, rational design of new pharmaceuticals. Trypsin was used as a model to assess possible differential contribution hydration water binding two synthetic inhibitors. Thermodynamic parameters association bovine ß-trypsin (homogeneous material, observed 23,294.4 ± 0.2 Da, theoretical 23,292.5 Da) with inhibitors...