A5004439568- Enzyme Catalysis and Immobilization
- biodegradable polymer synthesis and properties
- RNA and protein synthesis mechanisms
- DNA and Nucleic Acid Chemistry
- Protein Structure and Dynamics
- Microbial Metabolic Engineering and Bioproduction
- Silymarin and Mushroom Poisoning
- HIV/AIDS drug development and treatment
- Metal-Catalyzed Oxygenation Mechanisms
- Chemical Synthesis and Analysis
- Redox biology and oxidative stress
- Metalloenzymes and iron-sulfur proteins
- Biochemical and Molecular Research
- Cholinesterase and Neurodegenerative Diseases
- Drug-Induced Hepatotoxicity and Protection
- Computational Drug Discovery Methods
- Bacterial Genetics and Biotechnology
- Enzyme Structure and Function
- HIV Research and Treatment
- Pharmacogenetics and Drug Metabolism
- Reproductive Biology and Fertility
- Sulfur Compounds in Biology
- Metal complexes synthesis and properties
- Cancer-related Molecular Pathways
- Epigenetics and DNA Methylation
University of Coimbra
2011-2025
Almac (United Kingdom)
2016-2025
Hospitais da Universidade de Coimbra
2024
Faculdade de Medicina do ABC
2024
University of Beira Interior
2024
Universidade Federal de Mato Grosso do Sul
2024
Jacobs Institute
2023
Massachusetts Institute of Technology
2020
National University of Singapore
2016-2019
Queen's University Belfast
2016-2018
Platelet-rich plasma (PRP) has emerged as a promising therapy in regenerative medicine. However, the lack of standardization PRP preparation protocols presents challenge achieving reproducible and accurate results. This study aimed to optimize protocol by investigating impact two different anticoagulants, sodium citrate (SC) ethylenediaminetetraacetic acid (EDTA), resuspension media, versus chloride (NaCl). Platelet recovery rates were calculated compared between groups, addition platelet...
It is becoming widely accepted that catalytic promiscuity, i.e., the ability of a single enzyme to catalyze turnover multiple, chemically distinct substrates, plays key role in evolution new functions. In this context, members alkaline phosphatase superfamily have been extensively studied as model systems order understand phenomenon multifunctionality. present work, we selectivity two multiply promiscuous superfamily, namely phosphonate monoester hydrolases from Burkholderia caryophylli and...
Amine transaminases offer an environmentally sustainable synthesis route for the production of pure chiral amines. However, their catalytic efficiency toward bulky ketone substrates is greatly limited by steric hindrance and therefore presents a great challenge industrial synthetic applications. We hereby report example rational transaminase enzyme design to help alleviate these challenges. Starting from Vibrio fluvialis amine that has no detectable activity aromatic 2-acetylbiphenyl, we...
In this review we give an overview of the field Computational enzymology. We start by describing birth field, with emphasis on work 2013 chemistry Nobel Laureates. then present key features state-of-the-art in showing what theory, accompanied experiments, has taught us so far about enzymes. also briefly describe computational methods, such as quantum mechanics-molecular mechanics approaches, reaction coordinate treatment, and free energy simulation approaches. finalize discussing open...
The application of classical molecular dynamics simulations to the study metalloenzymes has been hampered by lack suitable mechanics force field parameters treat metal centers within standard biomolecular simulation packages. These cannot be generalized, nor easily automated, and hence should obtained for each system separately. Here we present density functional theory calculations on [Fe2S2(SCH3)4]2+/+, [Fe3S4(SCH3)3]+/0 [Fe4S4(SCH3)4]2+/+ derivation that are compatible with AMBER field....
Abstract Inorganic perovskites have recently attracted much attention as promising new nanocrystalline materials that interesting fundamental phenomena and great potential in several applications. Herein, we reveal unusual structural electronic changes cesium lead bromide (CsPbBr 3 ) a function of temperature using high-resolution spectroscopic ellipsometry, transmission electron microscopy terahertz spectroscopy measurements supported by first-principles calculations. New dual phases...
Two new monooxygenase biocatalysts, the Baeyer-Villiger BVMO145 and flavin FMO401 from Almac library, have been found to catalyse enantiodivergent oxidation of sulfides bearing N-heterocyclic substituents into sulfoxides under mild green conditions. The biocatalyst provides (
Over the years, our research group developed dehydrodipeptides N-capped with aromatic moieties as protease-resistant efficacious hydrogelators, affording self-assembled hydrogels at low (critical) concentrations. Dehydrotripeptides, different dipeptide sequences and (D,L) stereochemistry, open a wider chemical space for development of soft nanomaterials. In this work, small library N-succinylated dehydrotripeptides containing C-terminal dehydrophenylalanine (∆Phe) residue scrambled sequence...
We report a series of molecular dynamics (MD) simulations up to microsecond combined simulation time designed probe epigenetically modified DNA sequences. More specifically, by monitoring the effects methylation and hydroxymethylation cytosine in different sequences, we show, for first time, that epigenetic modifications change molecule's dynamical landscape, increasing propensity toward values twist and/or roll/tilt angles (in relation unmodified DNA) at modification sites. Moreover, both...
Accumulation of plastic waste is a major environmental problem. Enzymes, particularly esterases, play an important role in the biodegradation polyesters. These enzymes are usually only active on aliphatic polyesters, but few have showed catalytic activity for semi-aromatic Due to importance these processes, atomic level characterization how common polyesters degraded by esterases necessary. Hereby, we present Molecular dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) MD study...
Impairment of the p53 pathway is a critical event in cancer. Therefore, reestablishing activity has become one most appealing anticancer therapeutic strategies. Here, we disclose p53-activating drug (3S)-6,7-bis(hydroxymethyl)-5-methyl-3-phenyl-1H,3H-pyrrolo[1,2-c]thiazole (MANIO). MANIO demonstrates notable selectivity to pathway, activating wild-type (WT)p53 and restoring WT-like function mutant (mut)p53 human cancer cells. directly binds WT/mutp53 DNA-binding domain, enhancing protein...
Methionine sulfoxide reductase A (MsrA) enzymes have recently found applications as nonoxidative biocatalysts in the enantioselective kinetic resolution of racemic sulfoxides. This work describes identification selective and robust MsrA able to catalyze reduction a variety aromatic aliphatic chiral sulfoxides at 8-64 mM concentration with high yields excellent ees (up 99%). Moreover, aim expand substrate scope biocatalysts, library mutant has been designed via rational mutagenesis utilizing...
Eukaryotic RNA polymerase II (RNAP II) transcribes the DNA into mRNA. The presence of two metal ions (usually Mg(2+)) and conserved aspartate residues in active sites all nucleic acid polymerases led to adoption a universal catalytic mechanism, known as "two ion catalysis". In this scheme, it is assumed that coordination shell Mg(2+) (geometry, number, identity ligands) basically same for enzymes, despite significant differences sequence structure commonly found multisubunit versus...
Iron-sulfur proteins involved in electron transfer reactions have finely tuned redox potentials, which allow them to be highly efficient and specific. Factors such as metal center solvent exposure, interaction with charged residues, or hydrogen bonds between the ligand residues amide backbone groups all been pointed out cause specific potentials. Here, we derived parameters compatible AMBER force field for centers of iron-sulfur applied molecular dynamics simulations three proteins. We used...
Amanita phalloides is a toxic mushroom responsible for the majority of deaths occurring after mushrooms ingestion, mainly due to amatoxins. In present study contents and distribution major amatoxins phallotoxins in different tissues A. from two sites Portugal were analyzed by liquid chromatography (LC) coupled diode array (DAD) mass spectrometry (MS) detection. The main toxins separated LC its chemical structures confirmed MS. α-Amanitin caps, stipe volva quantified RP-HPLC. results show...
The Warburg effect is an emerging hallmark of cancer, which has the tumor suppressor p53 as its major regulator. Herein, we unveiled that activation by (S)-tryptophanol-derived oxazoloisoindolinone (SLMP53-1) mediated reprograming glucose metabolism in cancer cells and xenograft human tissue, interfering with angiogenesis migration. Particularly, showed SLMP53-1 regulated glycolysis downregulating transporter 1 (GLUT1), hexokinase-2 (HK2), phosphofructokinase-2 isoform...