A5038125877- Metal complexes synthesis and properties
- Trace Elements in Health
- Estrogen and related hormone effects
- Drug Transport and Resistance Mechanisms
- CO2 Reduction Techniques and Catalysts
- Electrochemical Analysis and Applications
- Computational Drug Discovery Methods
- Cancer therapeutics and mechanisms
- Free Radicals and Antioxidants
- Bioactive Compounds and Antitumor Agents
- Ionic liquids properties and applications
- DNA and Nucleic Acid Chemistry
- Biochemical effects in animals
- Alzheimer's disease research and treatments
- HER2/EGFR in Cancer Research
- Photonic and Optical Devices
- Advanced biosensing and bioanalysis techniques
- Healthcare and Venom Research
- Microfluidic and Bio-sensing Technologies
- Chemical Reactions and Isotopes
- Synthesis and Biological Evaluation
- Melamine detection and toxicity
- Dye analysis and toxicity
- Biochemical Acid Research Studies
- Microbial Fuel Cells and Bioremediation
National Institute of Chemistry
2012-2025
Scuola Internazionale Superiore di Studi Avanzati
2018-2022
National Research Council
2019-2022
University of Ljubljana
2021
Forschungszentrum Jülich
2015-2016
RWTH Aachen University
2015-2016
German Research School for Simulation Sciences
2015-2016
Somatic mutations of the Estrogen Receptor α (ERα) occur with an up to 40% incidence in ER sensitive breast cancer (BC) patients undergoing prolonged endocrine treatments. These polymorphisms are implicated acquired resistance, disease relapse, and increased mortality rates, hence representing a current major clinical challenge. Here, multi-microseconds (12.5 µs) molecular dynamics simulations revealed that recurrent ERα (i. e. L536Q, Y537S, Y537N, D538G) (mERα) constitutively active their...
Synthesis of substituted anilines upon nucleophilic addition secondary amines to cyclohexanone derivatives followed by aromatization the enamine employing a combination Ir‐polypyridine complex as photoredox catalyst and cobaloxime H2‐evolution was developed recently Leonori et al. In this work, we replace homogeneous heterogeneous mesoporous graphitic carbon nitride (mpg‐CN) that is free rare elements. Substituted aromatic amine H2 are formed simultaneously. Combination X‐Ray spectroscopies...
Cytochrome P450 (CYP450) enzymes are involved in the metabolism of exogenous compounds and synthesis signaling molecules. Among latter, human aromatase (HA) promotes estrogen biosynthesis, which is a key pharmacological target against breast cancers. After decades debate, interest gaining comprehensive picture HA catalysis has been renewed by recent discovery that compound I (Cpd I) reactive species peculiar aromatization step. Herein, for first time, complete atomic-level all controversial...
The endogenous dipeptide l-carnosine, and its derivative homocarnosine, prevent reduce several pathologies like amytrophic lateral sclerosis (ALS), Alzheimer's disease, Parkinson's disease. Their beneficial action is severely hampered because of the hydrolysis by carnosinase enzymes, in particular human carnosinase, hCN1. This belongs to metallopeptidase M20 family, where a cocatalytic active site formed two Zn2+ ions, bridged hydroxide anion. protein may exist as monomer dimer vivo. Here we...
Appropriate maintenance of Cu(I) homeostasis is an essential requirement for proper cell function because its misregulation induces the onset major human diseases and mortality. For this reason, several research efforts have been devoted to dissecting inner working mechanism Cu(I)-binding proteins transporters. A commonly adopted strategy relies on mutations cysteine residues, which has exquisite complementarity, serines. Nevertheless, in spite similarity between these two amino acids,...
Atox1 is a human copper metallochaperone that responsible for transferring ions from the main transporter, hCtr1, to ATP7A/B in Golgi apparatus. interacts with Ctr1 C-terminal domain as dimer, although it transfers monomeric form. The binding site dimer involves Cys12 and Cys15, while Lys60 was also suggested play role binding. We recently showed can adopt various conformational states, depending on interacting protein. In current study, we apply EPR experiments together hybrid quantum...
Electrochemical reduction reaction of CO2 (eCO2RR) to produce valuable chemicals offers an attractive strategy solve energy and environmental problems simultaneously. We have mapped out entire pathways eCO2RR CO on Cu(100), including all intermediates transition states using first‐principles simulations. To accurately account for the solvent effect, was investigated with without explicit water molecules, highlighting limitations often (mis)used vacuum pathway simplification. The results show...
Abstract Copper's essentiality and toxicity require a meticulous mechanism for its acquisition, cellular distribution excretion, which remains hitherto elusive. Herein, we jointly employed electron paramagnetic resonance spectroscopy all-atom simulations to resolve the copper trafficking in humans considering route travelled by Cu(i) from metallochaperone Atox1 metal binding domains 3 4 of ATP7B. Our study shows that final part extraction pathway is most likely mediated monomer MBD4 This...
The most frequently diagnosed cancers in women are the estrogen receptor (ER)-positive breast cancer subtypes, which characterized by dependency for their growth. mainstay of clinical treatment this tumor relies on modulation ERα action or suppression biosynthesis via administration Selective Modulators/Down-regulators (SERMs/SERDs) aromatase inhibitors, respectively. Nevertheless, de novo and acquired resistance to these therapies occurs represents a major concern patient survival....
An innovative rapid prototyping technique for embedding microcomponents in PDMS replicas was developed and applied on a thermal mass flowmeter closed loop micropump flowrate control. Crucial design parameters were investigated with 3-D fully coupled electro-thermal-fluidic model which built Comsol Multiphysics 5.2. The characterized three distinct measuring configurations. For precise low applications, sensor-heater-sensor configuration constant heater temperature found to be the most...
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Type IIA DNA topoisomerases are molecular nanomachines responsible for controlling topological states of molecules. Here, we explore the dynamic landscape yeast topoisomerase during key stages its catalytic cycle, focusing in particular on events preceding passage T-segment. To this end, generated six configurations fully topo IIA, strategically inserted a T-segment into N-gate relevant and performed all-atom simulations. The essential motion protein dimer was characterized by rotational...
Synthesis of substituted anilines upon nucleophilic addition secondary amines to cyclohexanone derivatives followed by aromatization the enamine employing a combination Ir-polypyridine complex as photoredox catalyst and cobaloxime H2-evolution was developed recently Leonori et al. In this work, we replace homogeneous heterogeneous mesoporous graphitic carbon nitride (mpg-CN) that is free rare elements. Substituted aromatic amine H2 are formed simultaneously. Combination X-Ray spectroscopies...
Copper ions play a crucial role in various cellular biological processes. However, these copper can also lead to toxicity when their concentration is not controlled by sophisticated copper-trafficking system. dys-homeostasis has been linked variety of diseases, including neurodegeneration and cancer. Therefore, manipulating Cu-trafficking trigger selective cancer cell death may be viable strategy with therapeutic benefit. By exploiting combined silico experimental strategies, we identified...