Publications by authors named "Ines Nicolas-Vazquez"
Article Synopsis
- - The study calculates the optimized geometry and electrostatic potential of palbociclib using density functional theory to analyze its interactions with kinases. - Molecular docking reveals that the geometry of palbociclib contributes to its hydrogen bonding with CDK4 and CDK6 kinases, suggesting its potential effectiveness against various cancers, not just myeloid leukemia. - The results match existing literature and indicate the promiscuity of palbociclib with multiple kinases, which may provide insights into targeting resistant cancer types effectively.
Article Synopsis
- Theoretical studies using Density Functional Theory (DFT) were conducted on 8-chloro-9-hydroxy-aflatoxin B₁, a product created from aflatoxin B₁ reacting with hypochlorous acid.
- Two reaction pathways were analyzed: one involving ionic species (Cl⁺ and OH⁻) and the other the whole hypochlorous acid, both assessed in gas and solution phases.
- The findings suggest that the C₉ atom of aflatoxin B₁ is most likely to interact with hydroxide ion, resulting in a compound that shows a significant reduction in cytotoxic and genotoxic effects compared to the original molecule.
Article Synopsis
- - Tonsil Actisil FF, a type of commercial bentonitic clay, effectively helps create cycloveratrylene macrocycles and benzyl oligomers from benzyl alcohols when using microwave heating or infrared irradiation without any solvent.
- - The outcome of the catalytic reaction varies based on the substituents on the aromatic ring; specific substitutions can lead to different oligomerization processes.
- - Computational chemistry was utilized to develop a mechanistic pathway that explains how the linear oligomers are formed during the reaction.
Article Synopsis
- The study investigated how L-aminoglucosidic stereoisomers, specifically rhodostreptomycins A (Rho A) and B (Rho B), interact with cations like Mg(2+), Ca(2+), and H(+), using quantum mechanical methods and docking studies.
- Both stereoisomers exhibit similar properties against the bacterium Helicobacter pylori, but Rho B has a stronger affinity for Mg(2+) ions, resulting in its hydration.
- The results indicate that Rho B forms a more stable complex with hydrated Mg(2+) compared to Rho A, and docking suggests that both molecules bind to these cations through hydrogen bonding.
Article Synopsis
- The study focuses on the methanolysis of ethyl acetate using sulfuric acid as a catalyst to investigate acid-catalyzed nucleophilic addition to carbonyl compounds.
- Advanced computational methods and solvents like methanol and acetonitrile are employed to understand the reaction mechanism, revealing that the process is stepwise and involves a contact ion-pair transition state.
- Findings emphasize the role of the acid catalyst's counteranion in the transition state and explore how solvent properties and catalyst strength affect reaction kinetics and transition state characteristics.
Article Synopsis
- * The resulting compounds are variously sized linear isomers, including dimers, trimers, tetramers, and a pentamer, as confirmed by their spectroscopic data.
- * Computational chemistry methods, specifically density-functional theory calculations, helped clarify the chemical reactions involved, focusing on properties like dipole moments and electronic distributions of the molecules produced.
Article Synopsis
- * It is found that the lactonic ring's carbon atom is highly electrophilic, while the oxygen atoms carry significant negative charges, indicating potential for protonation in acidic conditions.
- * The findings suggest that under acidic conditions, hydrolysis of the lactonic ring occurs, which could lead to a reduction or elimination of aflatoxin B1's carcinogenic properties.
Article Synopsis
- The study examines hydrogen bonds in various thiazole compounds using advanced computational methods to understand their intramolecular interactions.
- Results showed that compounds Ia and Ib each have one hydrogen bond (CH...Cl), while Ic and Id possess two (CH...N and CH...O).
- The H-bond strengths and distances were analyzed, revealing significant interactions supported by NMR chemical shift data, indicating different behaviors based on the molecular structure.