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Novel isoxazole thiophene-containing compounds active against Mycobacterium tuberculosis.
Bioorg Med Chem Lett
January 2025
Calibr-Skaggs Institute for Innovative Medicines, a division of Scripps Research, La Jolla, CA 92037, United States. Electronic address:
Screening of the ChemDiv molecular library in cholesterol media against Mycobacterium tuberculosis (Mtb) H37Rv strain identified a novel isoxazole thiophene hit as a putative Rv1625c/Cya activator with a promising in vitro activity and good pharmacokinetic properties. Twenty-nine analogs were synthesized to assess the structure-activity relationships (SAR) to further improve potency. The most notable analog was P15, which showed an intramacrophage EC = 1.
View Article and Find Full Text PDFFluorescence-enhanced detection of sulfide ions through tuning the structure-activity relationship of gold nanoclusters.
Spectrochim Acta A Mol Biomol Spectrosc
January 2025
Hebei Key Lab of Power Plant Flue Gas Multi-Pollutants Control, Department of Environmental Science and Engineering, North China Electric Power University, Baoding 071003, China; Guangdong Provincial Key Laboratory for Green Agricultural Production and Intelligent Equipment, School of Environmental Science and Engineering, Guangdong University of Petrochemical Technology, Maoming 525000, China. Electronic address:
The concentration of S is a vital environmental indicator for evaluating the quality of source water, surface water, and wastewater, and it has a significant impact on biological systems, particularly human health. Therefore, it is crucial to detect S selectively and sensitively. In this study, we developed a simple and rapid one-pot method to prepare a gold nanocluster (BSA-AuNCs) probe for fluorescence-enhanced detection of S toxemia and analyzed the morphological characteristics of BSA-AuNCs and its complex with S using various characterization techniques.
View Article and Find Full Text PDFA Simple Machine Learning-Based Quantitative Structure-Activity Relationship Model for Predicting pIC Inhibition Values of FLT3 Tyrosine Kinase.
Pharmaceuticals (Basel)
January 2025
Centro de Química Médica, Facultad de Medicina Clínica Alemana, Universidad del Desarrollo, Santiago 7780272, Chile.
Acute myeloid leukemia (AML) presents significant therapeutic challenges, particularly in cases driven by mutations in the FLT3 tyrosine kinase. This study aimed to develop a robust and user-friendly machine learning-based quantitative structure-activity relationship (QSAR) model to predict the inhibitory potency (pIC values) of FLT3 inhibitors, addressing the limitations of previous models in dataset size, diversity, and predictive accuracy. Using a dataset which was 14 times larger than those employed in prior studies (1350 compounds with 1269 molecular descriptors), we trained a random forest regressor, chosen due to its superior predictive performance and resistance to overfitting.
View Article and Find Full Text PDFSpinorphin Molecules as Opportunities for Incorporation into Spinorphin@AuNPs Conjugate Systems for Potential Sustained Targeted Delivery to the Brain.
Pharmaceuticals (Basel)
January 2025
Institute of Neurobiology, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria.
This study explores the potential for the synthesis of peptide nanosystems comprising spinorphin molecules (with rhodamine moiety: Rh-S, Rh-S5, and Rh-S6) conjugated with nanoparticles (AuNPs), specifically peptide Rh-S@AuNPs, peptide Rh-S5@AuNPs, and peptide Rh-S6@AuNPs, alongside a comparative analysis of the biological activities of free and conjugated peptides. The examination of the microstructural characteristics of the obtained peptide systems and their physicochemical properties constitutes a key focus of this study. Zeta (ζ) potential, Fourier transformation infrared (FTIR) spectroscopy, circular dichroism (CD), scanning electron microscopy (SEM-EDS), transmission electron microscopy (TEM), and UV-Vis spectrophotometry were employed to elucidate the structure-activity correlations of the peptide@nano AuNP systems.
View Article and Find Full Text PDFMachine Learning-Assisted Drug Repurposing Framework for Discovery of Aurora Kinase B Inhibitors.
Pharmaceuticals (Basel)
December 2024
Faculty of Pharmacy, "Carol Davila" University of Medicine and Pharmacy, Traian Vuia 6, 020956 Bucharest, Romania.
Aurora kinase B (AurB) is a pivotal regulator of mitosis, making it a compelling target for cancer therapy. Despite significant advances in protein kinase inhibitor development, there are currently no AurB inhibitors readily available for therapeutic use. This study introduces a machine learning-assisted drug repurposing framework integrating quantitative structure-activity relationship (QSAR) modeling, molecular fingerprints-based classification, molecular docking, and molecular dynamics (MD) simulations.
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