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Quantum Chemical NMR Spectroscopic Structural Analysis in Solution: The Investigation of 3-Indoleacetic Acid Dimer Formation in Chloroform and DMSO Solution.
Magn Reson Chem
January 2025
Laboratório de Química Computacional e Modelagem Molecular (LQC-MM), Departamento de Química Inorgânica, Instituto de Química, Universidade Federal Fluminense (UFF), Niterói, Rio de Janeiro, Brazil.
We present a DFT-PCM NMR study of 3-indoleacetic acid (3-IAA), used as a working example, including explicit solvent molecules, named PCM-nCHCl, PCM-nDMSO (n = 0, 2, 4, 8, 14, 20, and 25), to investigate the dimer formation in solution. Apart from well-known cyclic (I) and open (II) acetic acid (AA) dimers, two new structures were located on DFT-PCM potential energy surface (PES) for 3-IAA named quasicyclic A (III) and quasicyclic B (IV), the last one having N-H…O hydrogen bond (instead of O-H…O). In addition, four other structures having π-π type interactions named V, VI, VII, and VIII were also obtained completing the sample on the PES.
View Article and Find Full Text PDFObstructive sleep apnea and structural and functional brain alterations: a brain-wide investigation from clinical association to genetic causality.
BMC Med
January 2025
Sleep Medicine Center, State Key Laboratory of Respiratory Disease, National Clinical Research Center for Respiratory Disease, National Center for Respiratory Medicine, Guangzhou Institute of Respiratory Health, The First Affiliated Hospital of Guangzhou Medical University, NO.28 Qiaozhong Mid Road, Guangzhou, Guangdong, 510160, China.
Background: Obstructive sleep apnea (OSA) is linked to brain alterations, but the specific regions affected and the causal associations between these changes remain unclear.
Methods: We studied 20 pairs of age-, sex-, BMI-, and education- matched OSA patients and healthy controls using multimodal magnetic resonance imaging (MRI) from August 2019 to February 2020. Additionally, large-scale Mendelian randomization analyses were performed using genome-wide association study (GWAS) data on OSA and 3935 brain imaging-derived phenotypes (IDPs), assessed in up to 33,224 individuals between December 2023 and March 2024, to explore potential genetic causality between OSA and alterations in whole brain structure and function.
Research on noise-induced hearing loss based on functional and structural MRI using machine learning methods.
Sci Rep
January 2025
Imaging Department, Yantaishan Hospital, Yantai, China.
Noise-induced hearing loss (NIHL) is a common occupational condition. The aim of this study was to develop a classification model for NIHL on the basis of both functional magnetic resonance imaging (fMRI) and structural magnetic resonance imaging (sMRI) by applying machine learning methods. fMRI indices such as the amplitude of low-frequency fluctuation (ALFF), fractional amplitude of low-frequency fluctuation (fALFF), regional homogeneity (ReHo), degree of centrality (DC), and sMRI indices such as gray matter volume (GMV), white matter volume (WMV), and cortical thickness were extracted from each brain region.
View Article and Find Full Text PDFROS-responsive nanocarrier for oral delivery of monascin and enhanced alleviation of oxidative stress.
J Biosci Bioeng
January 2025
Department of Biology, College of Science, Shantou University, Shantou 515063, Guangdong, China; Guangdong Provincial Key Laboratory of Marine Biotechnology, Institute of Marine Sciences, Shantou University, Shantou 515063, China; Shantou Key Laboratory of Marine Microbial Resources and Interactions with Environment, Shantou University, Shantou 515063, China. Electronic address:
Oxidative stress, caused by excessive production of reactive oxygen species (ROS), plays a crucial role in the occurrence and development of various diseases. Monascin can scavenge ROS and alleviate oxidative stress but with a low fermentation rate and bioavailability. Here, we optimized the fermentation process to increase the production of monascin (508.
View Article and Find Full Text PDFIntratumoral delivery of Mitomycin C using bio-responsive Gellan Gum Nanogel: In-vitro evaluation and enhanced chemotherapeutic efficacy.
Int J Biol Macromol
January 2025
Division of Pharmaceutics and Pharmacokinetics, CSIR-Central Drug Research Institute, Lucknow 226031, India; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad 201002, India. Electronic address:
Intratumoral drug delivery systems hold immense promise in overcoming the limitations of conventional IV chemotherapy, particularly in enhancing therapeutic efficacy and minimizing systemic side effects. In this study, we introduce a novel redox-responsive intratumoral nanogel system that combines the biocompatibility of natural polysaccharides with the tailored properties of synthetic polymers. The nanogel features a unique cross-linked architecture incorporating redox-sensitive segments, designed to leverage the elevated glutathione levels in the tumor microenvironment for controlled drug release.
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