A5001315059- Advanced Chemical Physics Studies
- Photochemistry and Electron Transfer Studies
- DNA and Nucleic Acid Chemistry
- Free Radicals and Antioxidants
- Endoplasmic Reticulum Stress and Disease
- Photosynthetic Processes and Mechanisms
- Computational Drug Discovery Methods
- Spectroscopy and Quantum Chemical Studies
- Metal complexes synthesis and properties
- Light effects on plants
- Metal-Catalyzed Oxygenation Mechanisms
- Electron Spin Resonance Studies
- RNA and protein synthesis mechanisms
- Porphyrin and Phthalocyanine Chemistry
- Enzyme Structure and Function
- Organic Chemistry Cycloaddition Reactions
- Photodynamic Therapy Research Studies
- Molecular Junctions and Nanostructures
- Microbial Metabolic Engineering and Bioproduction
- Chemical Reaction Mechanisms
- Estrogen and related hormone effects
- Bioactive Compounds and Antitumor Agents
- Nuclear physics research studies
- Chemical Synthesis and Analysis
- Crystallography and molecular interactions
University of Gothenburg
2016-2025
Universidade Federal de Goiás
2024
Weatherford College
2024
Linköping University
2023
Göteborgs Stads
2016-2020
Bioengineering Center
2016
National Center for Genetic Engineering and Biotechnology
2016
Synthetic Biologics (United States)
2016
Ollscoil na Gaillimhe – University of Galway
2009-2012
Stockholm University
1975-2011
Histone acetylation is required for many aspects of gene regulation, genome maintenance and metabolism dysfunctional implicated in numerous diseases, including cancer. Acetylation regulated by histone acetyltransferases (HATs) deacetylases currently, few general HAT inhibitors have been described. We identified the Tip60 as an excellent candidate targeted drug development, a key mediator DNA damage response transcriptional co-activator. Our modeling indicated that active binding pocket...
Density functional methods, alone and together with molecular mechanics, are used to study the catalytic mechanism of galactose oxidase. This enzyme catalyzes conversion primary alcohols corresponding aldehydes, coupled reduction dioxygen hydrogen peroxide. It is shown that proposed for this energetically feasible. In particular barrier postulated rate-limiting atom transfer between substrate tyrosyl radical, located at equatorial Tyr272, very plausible. We propose radical site, prior...
The communication between the cysteine, Cys439, at substrate site and tyrosyl radical, Tyr122, in ribonucleotide reductase is studied by quantum chemical models DFT-B3LYP level. Recent theoretical experimental studies have indicated that an electron transfer these sites highly unlikely. Instead, a model based on hydrogen atom (HAT) mechanism investigated. In this both proton are moved each step to avoid costly charge separation. It found steps required for Cys439 R1 Trp48 region of iron...
The isotropic and anisotropic hyperfine (hf) structures of a set anionic, neutral cationic radicals are investigated by means local nonlocal gradient-corrected density functional theory (DFT). molecules under study formed H, C, N, O, F, Cl atoms, the hf computed at both experimental (where present) various DFT CI optimized geometries. agreement with experiment results from previous or MRCI calculations is generally very satisfactory. couplings relatively insensitive to basis effects form,...
We here present the first simulation of a complete molecularly imprinted polymer prepolymerization system. Molecular dynamics studies were performed for system comprising total 1199 discrete molecules, replicating components and concentrations employed in corresponding synthesis. The observed interactions correlate well with results obtained from 1H NMR spectroscopic studies. Comparison simulations absence cross-linking agent (ethylene dimethacrylate) demonstrated its significance formation...
The extracellular matrix (ECM) plays an instrumental role in determining the spatial orientation of epithelial polarity and formation lumens glandular tissues during morphogenesis. Here, we show that Endoplasmic Reticulum (ER)-resident protein anterior gradient-2 (AGR2), a soluble protein-disulfide isomerase involved ER folding quality control, is secreted interacts with ECM. Extracellular AGR2 (eAGR2) microenvironmental regulator tissue architecture, which preneoplastic phenotype...
Abstract IRE1, PERK, and ATF6 are the three transducers of mammalian canonical unfolded protein response (UPR). GSK2606414 is a potent inhibitor while KIRA6 inhibits kinase activity IRE1. Both molecules frequently used to probe biological roles UPR in cells. In direct binding assay, bound cytoplasmic domain KIT with dissociation constants ( K d ) value 664 ± 294 nM whereas showed 10.8 2.9 µM. silico docking studies confirmed compact interaction ATP pocket. cultured cells, inhibited tyrosine...
Research Article30 April 2019Open Access Transparent process Control of anterior GRadient 2 (AGR2) dimerization links endoplasmic reticulum proteostasis to inflammation Marion Maurel INSERM U1242, “Chemistry, Oncogenesis Stress Signaling”, University Rennes, France Centre de Lutte Contre le Cancer Eugène Marquis, VIB Department Medical Protein Research, UGent, Gent, Belgium Apoptosis Centre, School Natural Sciences, NUI Galway, Ireland Search for more papers by this author Joanna Obacz Tony...
Inositol-requiring enzyme 1 (IRE1) is a major mediator of the unfolded protein response (UPR), which activated upon endoplasmic reticulum (ER) stress. Tumor cells experience ER stress due to adverse microenvironmental cues, overcome by relying on IRE1 signaling as an adaptive mechanism. Herein, we report discovery structurally new inhibitors identified through structural exploration its kinase domain. Characterization in vitro and cellular models showed that they inhibit sensitize...
The first and second substitution reactions between activated (hydrolyzed) cisplatin, Pt(NH3)2(H2O)22+, purine bases guanine adenine are explored using the B3LYP hybrid functional, IEF−PCM solvation models, large basis sets. computed free energy barrier for is 19.5 kcal/mol (exptl value = 18.3 kcal/mol) 24.0 adenine. observed predominance toward in explained terms of significantly larger stabilization initially formed complex, compared with adenine, combination favored kinetics, represents a...
Molecules acting as antioxidants capable of scavenging reactive oxygen species (ROS) are utmost importance in the living cell. The antioxidative properties pyridoxine (vitamin B6) have recently been discovered. In this study, we analyzed reactivity toward ROS •OH, •OOH, and •O2- at density functional theory level (functionals B3LYP MPW1B95). Two reaction types studied follows: addition to aromatic ring atoms hydrogen/proton abstraction. Our results show that •OH is most species, while •OOH...
To investigate androgen receptor (AR) activation by exogenous compounds, we used a combination of experimental analysis and theoretical modeling to compare set brominated flame retardants (BFRs) dihydrotestosterone (DHT) with regard ligand docking, AR binding, in human hepatocellular liver carcinoma cells, as well interacting energy analysis. Modeling docking was found be useful first step predicting the potential translocate pocket receptor, computed interaction correlate observed binding...
In recent years, BN fullerenes have been synthesized experimentally. As their carbon counterparts, these could be assembled in molecular solids, but this possibility has studied little the literature. work, we focus on smallest fullerene, B12N12, which is built by squares and hexagons. First, interaction between two of analyzed, using hybrid B3LYP MPW1PW91 density functional methods. Two different interactions dimer, a square facing (S−S) hexagon (H−H). both cases, B N. The most stable dimer...
Lignocellulosic raw material plays a crucial role in the development of sustainable processes for production fuels and chemicals. Weak acids such as acetic acid formic are troublesome inhibitors restricting efficient microbial conversion biomass to desired products. To improve our understanding weak inhibition identify engineering strategies reduce toxicity, highly acetic-acid-tolerant yeast Zygosaccharomyces bailii was studied. The impact membrane permeability on tolerance Z. investigated...