Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/physrevb.45.4403 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
An Integrative Computational Approach for the Identification of C-Abl Kinase Inhibitors from Anti-Parkinson Plant-Derived Bioactive.
Med Chem
January 2025
Department of Chemistry and Biochemistry, Faculty of Medicine and Pharmacy, Ibn Zohr University, Laayoune 70000, Morocco.
Background: Oxidative stress is strongly linked to neurodegeneration through the activation of c-Abl kinase, which arrests α-synuclein proteolysis by interacting with parkin interacting substrate (PARIS) and aminoacyl tRNA synthetase complex-interacting multifunctional protein 2 (AIMP2). This activation, triggered by ataxia-telangiectasia mutated (ATM) kinase, leads to dopaminergic neuron loss and α-synuclein aggregation, a critical pathophysiological aspect of Parkinson's disease (PD). To halt PD progression, pharmacological inhibition of c-Abl kinase is essential.
View Article and Find Full Text PDFIdentification of Natural Terpenoid Compounds as Potential Inhibitors of Nucleoprotein of Influenza A Virus using in silico Approach: ADMET, Molecular Docking, and Molecular Dynamic Simulation.
Med Chem
January 2025
Laboratory of Biotechnology and Natural Resources Valorization, Faculty of Sciences of Agadir, Ibn Zohr University, Agadir, Morocco.
Background: We continue to struggle with the prevention and treatment of the influenza virus. The 2009 swine flu pandemic, caused by the H1N1 strain of influenza A, resulted in numerous fatalities. The threat of influenza remains a significant concern for global health, and the development of novel drugs targeting these viruses is highly desirable.
View Article and Find Full Text PDFStructural and Dynamic Assessment of Disease-Causing Mutations for the Carnitine Transporter OCTN2.
Mol Inform
January 2025
Institute of Pharmaceutical and Medicinal Chemistry, University of Münster, Corrensstr. 48, 48149, Muenster, Germany.
Primary carnitine deficiency (PCD) is a rare autosomal recessive genetic disorder caused by missense mutations in the SLC22A5 gene encoding the organic carnitine transporter novel type 2 (OCTN2). This study investigates the structural consequences of PCD-causing mutations, focusing on the N32S variant. Using an alpha-fold model, molecular dynamics simulations reveal altered interactions and dynamics suggesting potential mechanistic changes in carnitine transport.
View Article and Find Full Text PDFGene expression dynamics in fibroblasts during early-stage murine pancreatic carcinogenesis.
iScience
January 2025
Department of Visceral, Vascular and Endocrine Surgery, Martin-Luther-University Halle-Wittenberg, University Medical Center Halle, 06120 Halle (Saale), Germany.
Pancreatic ductal adenocarcinoma (PDAC) is characterized by aggressive growth and metastasis, partly driven by fibroblast-mediated stromal interactions. Using RNA sequencing of fibroblasts from early-stage KPC mouse models, we identified significant upregulation of genes involved in adipogenesis, fatty acid metabolism, and the ROS pathway. ANGPTL4, a key adipogenesis regulator, was highly expressed in fibroblasts and promoted pancreatic cancer cell proliferation and migration through paracrine signaling.
View Article and Find Full Text PDFCost-Effective Strategy of Enhancing Machine Learning Potentials by Transfer Learning from a Multicomponent Data Set on ænet-PyTorch.
J Phys Chem C Nanomater Interfaces
January 2025
Materials Chemistry and Catalysis, Debye Institute for Nanomaterials Science, Utrecht University, Utrecht 3584 CG, The Netherlands.
Machine learning potentials (MLPs) offer efficient and accurate material simulations, but constructing the reference ab initio database remains a significant challenge, particularly for catalyst-adsorbate systems. Training an MLP with a small data set can lead to overfitting, thus limiting its practical applications. This study explores the feasibility of developing computationally cost-effective and accurate MLPs for catalyst-adsorbate systems with a limited number of ab initio references by leveraging a transfer learning strategy from subsets of a comprehensive public database.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!