A5007680934- Advanced Chemical Physics Studies
- Crystallography and molecular interactions
- DNA and Nucleic Acid Chemistry
- Chemical Reaction Mechanisms
- Metal complexes synthesis and properties
- Molecular Spectroscopy and Structure
- Mass Spectrometry Techniques and Applications
- Free Radicals and Antioxidants
- Organic Chemistry Cycloaddition Reactions
- Molecular Sensors and Ion Detection
- Porphyrin and Phthalocyanine Chemistry
- Photochemistry and Electron Transfer Studies
- Inorganic Fluorides and Related Compounds
- Pharmacogenetics and Drug Metabolism
- Asymmetric Hydrogenation and Catalysis
- Phytochemicals and Antioxidant Activities
- Chemical Thermodynamics and Molecular Structure
- Spectroscopy and Quantum Chemical Studies
- Analytical Chemistry and Chromatography
- Pharmacological Effects of Natural Compounds
- Ferrocene Chemistry and Applications
- Pesticide and Herbicide Environmental Studies
- Synthesis and characterization of novel inorganic/organometallic compounds
- Molecular Junctions and Nanostructures
- Computational Drug Discovery Methods
Universidad Autónoma de Madrid
2016-2025
King's College London
2021
Institute for Advanced Medical Research
2018-2021
Tunis University
2018
Tunis El Manar University
2018
MODUL University Dubai
2016
Consejo Superior de Investigaciones Científicas
2016
Université d'Évry Val-d'Essonne
2008-2014
Canadian Nautical Research Society
2013
Thompson Rivers University
2010
Abstract Exploring the intricate mechanisms of β ‐glucuronidase inhibition is essential to advancing development novel therapeutic agents. This study extensively evaluated inhibitory potential phenolics from Hibiscus syriacus against using a combination in vitro and computational approaches. assays demonstrated that chlorogenic acid dactylifric exhibited significant activity, with low IC 50 values 1.32 ± 0.08 10.02 1.38 µM, respectively. Enzyme kinetics analyses revealed positive control,...
Plants of the genus Centaurea have been widely used as natural therapeutics in different countries. This study investigated antioxidant-structure activity relationship eight flavonoids isolated from scoparia using DFT studies and vitro radical scavenging xanthine oxidase (XO) inhibition assays, to correlate theoretical values with experimental findings. Docking analysis was carried out explore binding modes phytochemicals XO bovine β-lactoglobulin (BLG). Interactions compounds BLG were...
This study provides a comprehensive computational exploration of the inhibitory activity and metabolic pathways 8-methoxypsoralen (8-MP), furocoumarin derivative used for treating various skin disorders, on cytochrome P450 (P450). Employing quantum chemical DFT calculations, molecular docking, dynamics (MD) simulations analyses, biotransformation mechanisms active site binding profile 8-MP in CYP1B1 were investigated. Three plausible inactivation minutely scrutinized. Further analysis...
Investigating the detailed molecular mechanisms of β-glucuronidase inhibition is critical for pioneering new therapeutic solutions and driving progress in pharmaceutical research.
Vanillin, a key flavor compound found in vanilla beans, is widely used the food and pharmaceutical industries for its aromatic properties potential therapeutic benefits. This study presents comprehensive quantum chemical analysis to elucidate interaction mechanisms of vanillin with CYP450 enzymes, focus on mechanism-based inactivation. Three inactivation pathways were evaluated: aldehyde deformylation, methoxy dealkylation, acetal formation. Aldehyde deformylation was identified as most...
Apigenin-7-O-glucoside, silibinin, and baicalin are potent squalene epoxidase inhibitors with promising therapeutic potential. Integrative in silico experimental studies pave the way for hypercholesterolemia antifungal therapies.
Plants from the genus Trifolium have been utilized in treatment of chronic diseases by many cultures. The aim this study was to investigate antioxidant activity flavonoids isolated resupinatum L. using an vitro radical scavenging assay and a computational structure-antioxidant relationship (SAR). A phytochemical fractionation ethanolic extract T. resulted isolation one new flavonoid along with six known flavonoids. structure compounds elucidated data obtained UV, IR, MS, 1D NMR 2D spectra....
Mechanistic aspects of the mechanism-based inactivation cytochrome P450 enzymes by chloramphenicol.
Clomethiazole is likely to contribute the mechanism-based inactivation of P450 by forming clomethiazole epoxide or hydroxyl adducts, rather than further metabolization adverse reactive metabolites in its catalyzed biotransformation pathways.
We have designed, synthesized and probed a dodecafluoro-subphthalocyaninato boron(III) unit, which bears triphenylamine moiety in its axial position, as novel electron donor–acceptor system.
The deprotonation of Cu2+ complexes with uracil, 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil has been investigated by means B3LYP/ 6-311+G(2df,2p)//6-31G(d) calculations. most stable [(uracil-H)Cu]+ [(thiouracil-H)Cu]+ correspond to bidentate structures in which Cu interacts the deprotonated ring-nitrogen atom oxygen or sulfur adjacent carbonyl thiocarbonyl group. For 2- 4-thiouracil derivatives, metal cation group are clearly favored respect those This is at variance what was found be...
The potency of paroxetine as a P450 inhibitor is mainly attributed to the availability two active sites on its structure, compatibility with P450's site and ease tight coordination heme iron.
The structures and relative stabilities of the complexes between Cu2+ uracil, 2-thiouracil, 4-thiouracil, 2,4-dithiouracil were investigated by B3LYP/6-311+G(2df,2p)//B3LYP/6-31G* DFT calculations. In those systems in which both types basic centers, that is, a carbonyl thiocarbonyl group, are present, association with oxygen atom is systematically favored, contrast to what was found for corresponding Cu+ complexes. This can be understood considering immediately followed oxidation base,...