A5086065566- Lipid Membrane Structure and Behavior
- Protein Structure and Dynamics
- Antimicrobial Peptides and Activities
- Spectroscopy and Quantum Chemical Studies
- Surfactants and Colloidal Systems
- X-ray Diffraction in Crystallography
- Metal-Organic Frameworks: Synthesis and Applications
- Crystallization and Solubility Studies
- DNA and Nucleic Acid Chemistry
- Bacterial Genetics and Biotechnology
- Mosquito-borne diseases and control
- RNA and protein synthesis mechanisms
- Biochemical and Structural Characterization
- Machine Learning in Materials Science
- Computational Drug Discovery Methods
- Antibiotic Resistance in Bacteria
- History and advancements in chemistry
- Electrostatics and Colloid Interactions
- Chemical Synthesis and Analysis
- Scientific Computing and Data Management
- Chemistry and Chemical Engineering
- Insect Pest Control Strategies
- Genetics, Bioinformatics, and Biomedical Research
- Crystallography and molecular interactions
- Click Chemistry and Applications
University of Oslo
2022-2025
Universidade de São Paulo
2021-2024
Universidade de Ribeirão Preto
2023-2024
Universidade Federal de Pernambuco
2013-2023
Universidade Cidade de São Paulo
2022
Union des Industries Ferroviaires Européennes
2021
Instituto de Física La Plata
2021
Centro de Estudos e Sistemas Avançados do Recife
2014-2020
Umeå University
2016-2019
Materials Research Group (United States)
2018
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support guide experimental efforts for prediction atomistic electronic properties. In this regard, structure played a special role using first-principle-driven methodologies model complex processes. Over past few decades, rapid development computing technologies tremendous increase in power offered unique chance study transformations sophisticated...
Metal–organic frameworks are emerging as a powerful platform for the delivery and controlled release of several drug molecules. Herein, we report incorporation anti-cancer doxorubicin into zeolitic imidazolate framework (ZIF-8) with high-load progressive release. Adsorption measurements show that is incorporated ZIF-8 load 0.049 g g−1 dehydrated ZIF-8. Doxorubicin released in highly fashion 66% after 30 days. We also characterize antitumoral potential cytotoxicity doxorubicin-ZIF-8...
Abstract Over the past decades, GROMOS force field for biomolecular simulation has primarily been developed performing molecular dynamics (MD) simulations of polypeptides and, to a lesser extent, sugars. When applied DNA, 43A1 and 45A3 parameter sets years 1996 2001 produced rather flexible double‐helical structures, in which Watson–Crick hydrogen‐bonding content was more limited than expected. To improve on currently available sets, nucleotide backbone torsional‐angle parameters charge...
Abstract Staphylococcus aureus is an opportunistic pathogen related to a variety of life-threatening infections but for which antimicrobial resistance liming the treatment options. We report here that myricetin, not its glycosylated form, can remarkably decrease production several S. virulence factors, including adhesion, biofilm formation, hemolysis and staphyloxanthin production, without interfering with growth. Myricetin affects both surface proteins secreted indicate action unrelated...
Three new metal organic frameworks (MOFs) with chemical formulae [(CH3)2NH2] [Sm3(L1)2(HCOO)2(DMF)2(H2O)]·2DMF·18H2O (1), [Cu2(L2)(H2O)2]·2.22DMA (2) and [Zn2(L1)(DMA)]·1.75DMA were synthesized structurally characterized. 1 2 show a classical NbO-like topology have two types of interconnected cages. 3 exhibits an uncommon zzz has These MOFs can adsorb large amounts the drug 5-fluorouracil (5-FU) release it in progressive way. 5-FU was incorporated into desolvated 1, loadings 0.40, 0.42, 0.45...
Lipopolysaccharides (LPS) comprise the outermost layer of Gram-negative bacteria cell envelope. Packed onto a lipid layer, outer membrane displays remarkable physical-chemical differences compared to membranes. The carbohydrate-rich region confers asymmetry that underlies many biological processes such as endotoxicity, antibiotic resistance, and adhesion. Furthermore, unlike proteins from other sources, integral outer-membrane do not consist transmembrane α helices; instead they antiparallel...
Abstract Antibiotic resistant pathogens are a modern threat to the human health. As worldwide spreading problem, there is an urgency for new strategies minimize antibiotic resistance, particularly super‐resistant strains. Here, efficient design of carbohydrate‐coated silica nanoparticles reported which specifically target Gram‐negative bacteria cells. The system functionalized with gluconamide moieties and demonstrates increased binding ability bacterial membrane, enabling controlled drug...
Lipid-A is the causative agent of Gram-negative sepsis and responsible for an increasingly high mortality rate among hospitalized patients. Compounds that bind can limit this inflammatory process. The cationic antimicrobial peptide polymyxin B (Pmx-B) one simplest molecules capable selectively binding to may serve as a model further development agents. bacteria resistance Pmx-B relies on upregulation number regulatory systems, which promote chemical modifications lipopolysaccharide (LPS)...
Understanding and manipulating the oil/water interface is important across various industries, including food, pharmaceuticals, cosmetics, detergents. Many of these processes occur under elevated pH conditions in buffer systems, where base-catalyzed hydrolysis triglyceride ester bonds leads to amphiphilic reaction products such as fatty acids.
In this work, we have also investigated the binding mode of 5-FU to these frameworks, which provides an atomic level view host–guest interactions.
There has been a growing recognition of the need for diversity and inclusion in scientific fields. This trend is reflected Journal Chemical Information Modeling (JCIM), where there gradual increase number papers that embrace this diversity. In viewpoint, we analyze evolution profile published JCIM from 1996 to 2022 addressing three criteria, namely interdisciplinarity, geographic gender distributions, their impact on citation patterns. We used natural language processing tools classification...
Abstract The N‐terminal domain of outer membrane protein OprF Pseudomonas aeruginosa forms a spanning eight‐stranded antiparallel β‐barrel that folds into channel with low conductance. structure this has been modeled after the crystal homologous OmpA Escherichia coli . A number molecular dynamics simulations have carried out for homology in an explicit model rough lipopolysaccharide (LPS) P. structural stability as result strong electrostatic interactions compared simple lipid bilayers is...
Here we reveal that enzyme specific activity can be increased substantially by changing the protein loading density (PLD) in functionalized nanoporous supports so immobilization efficiency (Ie, defined as ratio of immobilized to free solution) much higher than 100%. A net negatively charged glucose oxidase (GOX) and a positively organophosphorus hydrolase (OPH) were entrapped spontaneously NH2- HOOC-functionalized mesoporous silica (300 Å, FMS) respectively. The GOX FMS with decreasing PLD....
Abstract Metal organic frameworks (MOFs) are promising materials for the controlled release of drugs. Molecular docking methods have been successfully applied to fast screening lead compounds starting from three‐dimensional structure proteins. We apply molecular calculations MOFs as a approach distinguish between good and poor drug candidates incorporation. The can predict binding behavior different guest molecules in agreement experimental measurements using X‐ray powder diffraction,...
Lipopolysaccharides (LPS) are the main constituent of outer bacterial membrane Gram-negative bacteria. Lipid-A is structural region LPS that interacts with innate immune system and induces inflammatory responses. It formed by a phosphorylated β-d-glucosaminyl-(1→6)-α-N-glucosamine disaccharide backbone containing ester-linked amide-linked long-chain fatty acids, which may vary in length number depending on strains environment. Phenotypical variation (i.e., acyl chains), cation type,...
Abstract A series of new rationale designed 2,1,3‐benzothiadiazole (BTD) fluorescent derivatives has been synthesized and applied for cellular selective staining cancer cells in cell‐imaging experiments. Four BTD showed only poor or reasonable selection, but with excellent fluorescence intensity almost no background signal emitting at the blue green channels. The knowledge gained by analysing their molecular architecture, however, allowed planning synthesis a BTD, which was then successfully...
Thiol-ene radical coupling is increasingly used for the biofunctionalization of biomaterials and formation 3D hydrogels enabling cell encapsulation. Indeed, thiol-ene chemistry presents interesting features that are particularly attractive platforms requiring specific reactions peptides or proteins, in particular, situ, during culture Despite such interest, little known about factors impacting under biologically relevant conditions. Here we explore some molecular parameters controlling...
A novel lipophilic fluorescent small-molecule 2,1,3-benzothiadiazole derivative (named here as BTD-AO) was designed, synthesized, characterized and applied a live cell-imaging probe. Its cellular uptake dynamics at low temperature (4 °C) using MDA-MB-237 were investigated. Confocal bioimages revealed that the new bioprobe capable of easily transposing cell-membrane temperatures also BTD-AO over time. had high affinity for vesicles (lipid droplets) its subcellular location precisely...