J. Raúl Alvarez‐Idaboy
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View article: Allosteric Coupling in Full-Length Lyn Kinase Revealed by Molecular Dynamics and Network Analysis
Allosteric Coupling in Full-Length Lyn Kinase Revealed by Molecular Dynamics and Network Analysis Open
Lyn is a multifunctional Src-family kinase (SFK) that regulates immune signaling and has been implicated in diverse types of cancer. Unlike other SFKs, its full-length structure and regulatory dynamics remain poorly characterized. In this …
View article: Allosteric Coupling in Full-Length Lyn Kinase Revealed by Molecular Dynamics and Network Analysis
Allosteric Coupling in Full-Length Lyn Kinase Revealed by Molecular Dynamics and Network Analysis Open
Lyn is a multifunctional Src-family kinase (SFK) that regulates immune signaling and has been implicated in diverse types of cancer. Unlike other SFKs, its full-length structure and regulatory dynamics remain poorly characterized. In this …
View article: Computer-aided design of caffeic acid derivatives: free radical scavenging activity and reaction force
Computer-aided design of caffeic acid derivatives: free radical scavenging activity and reaction force Open
View article: Correction to: Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analog
Correction to: Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analog Open
View article: CCDC 2251649: Experimental Crystal Structure Determination
CCDC 2251649: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2251647: Experimental Crystal Structure Determination
CCDC 2251647: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2251648: Experimental Crystal Structure Determination
CCDC 2251648: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Functional impact and molecular binding modes of drugs that target the PI3K isoform p110δ
Functional impact and molecular binding modes of drugs that target the PI3K isoform p110δ Open
View article: The Synergy between Glutathione and Phenols—Phenolic Antioxidants Repair Glutathione: Closing the Virtuous Circle—A Theoretical Insight
The Synergy between Glutathione and Phenols—Phenolic Antioxidants Repair Glutathione: Closing the Virtuous Circle—A Theoretical Insight Open
Glutathione (GSH) and phenols are well-known antioxidants, and previous research has suggested that their combination can enhance antioxidant activity. In this study, we used Quantum Chemistry and computational kinetics to investigate how …
View article: Unveiling the Antioxidant Potential of Newly Designed Phenylethylamine Derivatives Through Computational Chemistry: Significance of Acid Dissociation Constants
Unveiling the Antioxidant Potential of Newly Designed Phenylethylamine Derivatives Through Computational Chemistry: Significance of Acid Dissociation Constants Open
View article: The Antioxidant Capability of Higenamine: Insights from Theory
The Antioxidant Capability of Higenamine: Insights from Theory Open
Density functional theory was employed to highlight the antioxidant working mechanism of higenamine in aqueous and lipid-like environments. Different reaction mechanisms were considered for the reaction of higenamine with the •OOH radical.…
View article: Computationally Designed Sesamol Derivatives Proposed as Potent Antioxidants
Computationally Designed Sesamol Derivatives Proposed as Potent Antioxidants Open
Oxidative stress has been recognized to play an important role in several diseases, such as Parkinson's and Alzheimer's disease, which justifies the beneficial effects of antioxidants in ameliorating the deleterious effects of these health…
View article: 3D Analysis of Ordered Porous Polymeric Particles using Complementary Electron Microscopy Methods
3D Analysis of Ordered Porous Polymeric Particles using Complementary Electron Microscopy Methods Open
Highly porous particles with internal triply periodic minimal surfaces were investigated for sorption of proteins. The visualization of the complex ordered morphology requires complementary advanced methods of electron microscopy for 3D im…
View article: An organic electrochemical transistor integrated with a molecularly selective isoporous membrane for amyloid-β detection
An organic electrochemical transistor integrated with a molecularly selective isoporous membrane for amyloid-β detection Open
View article: Theoretical Study of the Reactivity and Selectivity of Various Free Radicals with Cysteine Residues
Theoretical Study of the Reactivity and Selectivity of Various Free Radicals with Cysteine Residues Open
Radicals in biochemical environments can lead to protein damage. Theoretical studies can help us to understand the observed radical selectivity. In this work, the kinetics and thermodynamics of the hydrogen-transfer (HT) and single-electro…
View article: Computational strategies for predicting free radical scavengers' protection against oxidative stress: Where are we and what might follow?
Computational strategies for predicting free radical scavengers' protection against oxidative stress: Where are we and what might follow? Open
Oxidative stress, which is frequently induced by an overproduction of free radicals (FR), poses a high risk to human health. Thus, finding efficient strategies for scavenging FR is a research area of current interest. Among many other aspe…
View article: Rate Constants and Branching Ratios in the Oxidation of Aliphatic Aldehydes by OH Radicals under Atmospheric Conditions
Rate Constants and Branching Ratios in the Oxidation of Aliphatic Aldehydes by OH Radicals under Atmospheric Conditions Open
In this work, a theoretical study is presented on the mechanism of OH reactions with C1-C5 aliphatic aldehydes. We have shown that, starting from butanal, the Cβ H-abstraction channel becomes relatively important and it contributes moderat…
View article: CCDC 1586725: Experimental Crystal Structure Determination
CCDC 1586725: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1586726: Experimental Crystal Structure Determination
CCDC 1586726: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1586724: Experimental Crystal Structure Determination
CCDC 1586724: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Chemical repair of protein carbon-centred radicals: long-distance dynamic factors
Chemical repair of protein carbon-centred radicals: long-distance dynamic factors Open
The thermodynamic and kinetic study of the repair reactions of three damaged aliphatic amino acids (alanine, valine, and leucine) with dihydrolipoic acid (DHLA) in a polar and a nonpolar solvent is presented in this work. Two simplified pr…
View article: Food Antioxidants: Chemical Insights at the Molecular Level
Food Antioxidants: Chemical Insights at the Molecular Level Open
In this review, we briefly summarize the reliability of the density functional theory (DFT)-based methods to accurately predict the main antioxidant properties and the reaction mechanisms involved in the free radical–scavenging reactions o…