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View article: Ultrafast Dynamics in Flavocytochrome C by Using Transient Absorption and Femtosecond Fluorescence Lifetime Spectroscopy
Ultrafast Dynamics in Flavocytochrome C by Using Transient Absorption and Femtosecond Fluorescence Lifetime Spectroscopy Open
Flavocytochrome c sulfide dehydrogenase (FCC) is an important enzyme of sulfur metabolism in sulfur-oxidizing bacteria, and its catalytic properties have been extensively studied. However, the ultrafast dynamics of FCC is not well understo…
View article: Fluorescence Detection of DNA/RNA G‐Quadruplexes (G4s) by Twice‐as‐Smart Ligands
Fluorescence Detection of DNA/RNA G‐Quadruplexes (G4s) by Twice‐as‐Smart Ligands Open
Fluorescence detection of DNA and RNA G‐quadruplexes (G4s) is a very efficient strategy to assess not only the existence and prevalence of cellular G4s but also their relevance as targets for therapeutic interventions. Among the fluorophor…
View article: A Novel 2-Methoxyestradiol Derivative: Disrupting Mitosis Inhibiting Cell Motility and Inducing Apoptosis in HeLa Cells In Vitro
A Novel 2-Methoxyestradiol Derivative: Disrupting Mitosis Inhibiting Cell Motility and Inducing Apoptosis in HeLa Cells In Vitro Open
The clinical application of 2-methoxyestradiol (2ME) in cancer therapy has been limited by its low solubility and rapid metabolism. Derivatives of 2ME have been synthesised to enhance bioavailability and decrease hepatic metabolism. Compou…
View article: Synthesis of Estrone Heterodimers and Evaluation of Their In Vitro Antiproliferative Activity
Synthesis of Estrone Heterodimers and Evaluation of Their In Vitro Antiproliferative Activity Open
Directed structural modifications of natural products offer excellent opportunities to develop selectively acting drug candidates. Natural product hybrids represent a particular compound group. The components of hybrids constructed from di…
View article: Diatomic molecule in a strong infrared laser field: level-shifts and bond-length change due to laser-dressed Morse potential
Diatomic molecule in a strong infrared laser field: level-shifts and bond-length change due to laser-dressed Morse potential Open
We present a general mathematical procedure to handle interactions described by a Morse potential in the presence of a strong harmonic excitation. We account for permanent and field-induced terms and their gradients in the dipole moment fu…
View article: Investigation of the Antineoplastic Effects of 2-(4-Chlorophenyl)-13α-Estrone Sulfamate against the HPV16-Positive Human Invasive Cervical Carcinoma Cell Line SiHa
Investigation of the Antineoplastic Effects of 2-(4-Chlorophenyl)-13α-Estrone Sulfamate against the HPV16-Positive Human Invasive Cervical Carcinoma Cell Line SiHa Open
Cervical carcinoma is one of the most frequent malignant gynecological cancers in women of reproductive age. Because of the poor tolerability of currently available chemotherapeutic agents, efforts have been focused on developing innovativ…
View article: Structural Adaptation of the Single-Stranded DNA-Binding Protein C-Terminal to DNA Metabolizing Partners Guides Inhibitor Design
Structural Adaptation of the Single-Stranded DNA-Binding Protein C-Terminal to DNA Metabolizing Partners Guides Inhibitor Design Open
Single-stranded DNA-binding protein (SSB) is a bacterial interaction hub and an appealing target for antimicrobial therapy. Understanding the structural adaptation of the disordered SSB C-terminus (SSB-Ct) to DNA metabolizing enzymes (e.g.…
View article: Structural adaptation of the single-stranded DNA-binding protein C-terminal to DNA metabolizing partners guides in-hibitor design
Structural adaptation of the single-stranded DNA-binding protein C-terminal to DNA metabolizing partners guides in-hibitor design Open
Fluorescence anisotropy metadata and polarization values Isotermal titration calorimetry raw files (protein-ligand and background titrations) Input files for PRALINE calculation in FASTA format CSV file containing the SSB sequences in …
View article: Structural adaptation of the single-stranded DNA-binding protein C-terminal to DNA metabolizing partners guides in-hibitor design
Structural adaptation of the single-stranded DNA-binding protein C-terminal to DNA metabolizing partners guides in-hibitor design Open
Fluorescence anisotropy metadata and polarization values Isotermal titration calorimetry raw files (protein-ligand and background titrations) Input files for PRALINE calculation in FASTA format CSV file containing the SSB sequences in SMIL…
View article: Diatomic molecule in a strong infrared laser field: level-shifts and bond-length change due to laser-dressed Morse potential
Diatomic molecule in a strong infrared laser field: level-shifts and bond-length change due to laser-dressed Morse potential Open
We present a general mathematical procedure to handle interactions described by a Morse potential in the presence of a strong harmonic excitation. We account for permanent and field-induced terms and their gradients in the dipole moment fu…
View article: Synthesis and Antiproliferative Activity of Steroidal Diaryl Ethers
Synthesis and Antiproliferative Activity of Steroidal Diaryl Ethers Open
Novel 13α-estrone derivatives have been synthesized via direct arylation of the phenolic hydroxy function. Chan–Lam couplings of arylboronic acids with 13α-estrone as a nucleophilic partner were carried out under copper catalysis. The anti…
View article: Quinone binding site in a type VI sulfide:quinone oxidoreductase
Quinone binding site in a type VI sulfide:quinone oxidoreductase Open
View article: Synthesis of Heterocycles and Nucleosides Forming Higher—Order Structures
Synthesis of Heterocycles and Nucleosides Forming Higher—Order Structures Open
Nucleic acid analogues play a multifaceted role in biology and materials science. Our efforts towards unveiling these roles led to xanthine derivatives that form higher–order structures with quadruplex-forming abilities. In this pape…
View article: Cover Feature: Cooperative Self‐Assembly in Linear Chains Based on Halogen Bonds (ChemPlusChem 6/2021)
Cover Feature: Cooperative Self‐Assembly in Linear Chains Based on Halogen Bonds (ChemPlusChem 6/2021) Open
The Cover Feature shows how understanding the growth of linear molecular chains is key for the rational design and synthesis of novel supramolecular materials. Using state-of-the-art quantum chemical computations, this work demonstrates th…
View article: Cooperative Self‐Assembly in Linear Chains Based on Halogen Bonds
Cooperative Self‐Assembly in Linear Chains Based on Halogen Bonds Open
Cooperative properties of halogen bonds were investigated with computational experiments based on dispersion‐corrected relativistic density functional theory. The bonding mechanism in linear chains of cyanogen halide (X−CN), halocyanoacety…
View article: Microwave-assisted Phospha-Michael addition reactions in the 13α-oestrone series and <i>in vitro</i> antiproliferative properties
Microwave-assisted Phospha-Michael addition reactions in the 13α-oestrone series and <i>in vitro</i> antiproliferative properties Open
Microwave-assisted phospha-Michael addition reactions were carried out in the 13α-oestrone series. The exocyclic 16-methylene-17-ketones as α,β-unsaturated ketones were reacted with secondary phosphine oxides as nucleophilic partners. The …
View article: Microwave-assisted Phospha-Michael addition reactions in the 13α-oestrone series and <i>in vitro</i> antiproliferative properties
Microwave-assisted Phospha-Michael addition reactions in the 13α-oestrone series and <i>in vitro</i> antiproliferative properties Open
Microwave-assisted phospha-Michael addition reactions were carried out in the 13α-oestrone series. The exocyclic 16-methylene-17-ketones as α,β-unsaturated ketones were reacted with secondary phosphine oxides as nucleophilic partners. The …
View article: Synthesis and evaluation of AKR1C inhibitory properties of A-ring halogenated oestrone derivatives
Synthesis and evaluation of AKR1C inhibitory properties of A-ring halogenated oestrone derivatives Open
Enzymes AKR1C regulate the action of oestrogens, androgens, and progesterone at the pre-receptor level and are also associated with chemo-resistance. The activities of these oestrone halides were investigated on recombinant AKR1C enzymes. …
View article: Insights into the catalytic mechanism of type VI sulfide:quinone oxidoreductases
Insights into the catalytic mechanism of type VI sulfide:quinone oxidoreductases Open
View article: Synthesis and evaluation of anticancer activities of 2- or 4-substituted 3-(<i>N</i>-benzyltriazolylmethyl)-13α-oestrone derivatives
Synthesis and evaluation of anticancer activities of 2- or 4-substituted 3-(<i>N</i>-benzyltriazolylmethyl)-13α-oestrone derivatives Open
2- or 4-Substituted 3-N-benzyltriazolylmethyl-13α-oestrone derivatives were synthesised via bromination of ring A and subsequent microwave-assisted, Pd-catalysed C(sp2)–P couplings. The antiproliferative activities of the…
View article: Fluorescence-Labeled Amyloid Beta Monomer: A Molecular Dynamical Study
Fluorescence-Labeled Amyloid Beta Monomer: A Molecular Dynamical Study Open
The aggregation process of the Amyloidβ (Aβ) peptide is one of the central questions in Alzheimers’s research. Fluorescence-labeled single-molecule detection is a novel technique concerning the early stage investigation of Aβ aggregation, …
View article: Analytical and Structural Studies for the Investigation of Oxidative Stress in Guanine Oligonucleotides
Analytical and Structural Studies for the Investigation of Oxidative Stress in Guanine Oligonucleotides Open
DNA damage plays a decisive role in epigenetic effects. The detection and analysis of DNA damages, like the most common change of guanine (G) to 8-oxo-7,8-dihydroguanine (OG), is a key factor in cancer research. It is especially true for G…
View article: Density-based one-dimensional model potentials for strong-field simulations in He, <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi mathvariant="normal">H</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msup><mml:mrow/><mml:mo>+</mml:mo></mml:msup></mml:mrow></mml:math>, and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi mathvariant="normal">H</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>
Density-based one-dimensional model potentials for strong-field simulations in He, , and Open
We present results on the accurate one-dimensional (1D) modeling of simple\natomic and molecular systems excited by strong laser fields. We use atomic\nmodel potentials that we derive from the corrections proposed earlier using the\nreduce…
View article: Halogen Bonds in Ligand–Protein Systems: Molecular Orbital Theory for Drug Design
Halogen Bonds in Ligand–Protein Systems: Molecular Orbital Theory for Drug Design Open
Halogen bonds are highly important in medicinal chemistry as halogenation of drugs, generally, improves both selectivity and efficacy toward protein active sites. However, accurate modeling of halogen bond interactions remains a challenge,…
View article: Identification of similar epitopes between severe acute respiratory syndrome coronavirus‐2 and Bacillus Calmette–Guérin: potential for cross‐reactive adaptive immunity
Identification of similar epitopes between severe acute respiratory syndrome coronavirus‐2 and Bacillus Calmette–Guérin: potential for cross‐reactive adaptive immunity Open
Objectives Bacillus Calmette–Guérin (BCG) vaccination has been implicated in protection against severe acute respiratory syndrome coronavirus‐2 (SARS‐CoV‐2) and as a non‐specific immunisation method against the virus. We therefore decided …
View article: A Fragmenting Protocol with Explicit Hydration for Calculation of Binding Enthalpies of Target-Ligand Complexes at a Quantum Mechanical Level
A Fragmenting Protocol with Explicit Hydration for Calculation of Binding Enthalpies of Target-Ligand Complexes at a Quantum Mechanical Level Open
Optimization of the enthalpy component of binding thermodynamics of drug candidates is a successful pathway of rational molecular design. However, the large size and missing hydration structure of target-ligand complexes often hinder such …
View article: Discovering the chloride pathway in the CFTR channel
Discovering the chloride pathway in the CFTR channel Open
View article: Synthesis, Biological Evaluation and Docking Studies of 13-Epimeric 10-fluoro- and 10-Chloroestra-1,4-dien-3-ones as Potential Aromatase Inhibitors
Synthesis, Biological Evaluation and Docking Studies of 13-Epimeric 10-fluoro- and 10-Chloroestra-1,4-dien-3-ones as Potential Aromatase Inhibitors Open
Fluorination of 13-epimeric estrones and their 17-deoxy counterparts was performed with Selectfluor as the reagent. In acetonitrile or trifluoroacetic acid (TFA), 10β-fluoroestra-1,4-dien-3-ones were formed exclusively. Mechanistic investi…
View article: Searching for improved mimetic peptides inhibitors preventing conformational transition of amyloid-β42 monomer
Searching for improved mimetic peptides inhibitors preventing conformational transition of amyloid-β42 monomer Open
View article: Homochirality of β‐Peptides: A Significant Biomimetic Property of Unnatural Systems
Homochirality of β‐Peptides: A Significant Biomimetic Property of Unnatural Systems Open
Homochirality, an interesting phenomenon of life, is mainly an unresolved problem and was thought to be a property of living matter. Herein, we show that artificial β‐peptides have the tendency toward homochiral diastereoselective chain el…