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Exploring the Pharmacological Potential of Carrageenan Disaccharides as Antitumor Agents: An In Silico Approach.
Mar Drugs
December 2024
Graduate Program in Biochemistry and Molecular Biology, Center of Biosciences, Federal University of Rio Grande do Norte-UFRN, Av. Sen. Salgado Filho, 3000, Natal 59078-900, Brazil.
Carrageenans have demonstrated enhanced antitumor activity upon depolymerization into disaccharides. However, the pharmacological viability of these disaccharides and their mechanisms of antitumor action remains to be fully elucidated. This study aimed to employ computational tools to investigate the pharmacological properties and molecular targets pertinent to cancer of the disaccharides derived from the primary carrageenans.
View Article and Find Full Text PDFLipophilicity and blood partitioning are important determinants for predicting toxicokinetics using physiologically-based toxicokinetic (PBTK) modeling. In this study, the logarithm of the -octanol:water partition coefficient (log) and the blood-to-plasma concentration ratio ( ) were for the first time experimentally determined for the pyrrolizidine alkaloids (PAs) intermedine, lasiocarpine, monocrotaline, retrorsine and their -oxides (PANOs). Validated assays for log (miniaturized shake-flask method) and (LC-MS/MS-based depletion assay) determination were compared to an ensemble of models.
View Article and Find Full Text PDFUnderstanding drug solubilization in intestinal mixed micelles through molecular dynamics simulations.
J Colloid Interface Sci
April 2025
Department of Chemical and Pharmaceutical Engineering, Faculty of Chemistry and Pharmacy, University of Sofia, Bulgaria.
Hypothesis: Solubilization is a fundamental process that underpins various technologies in the pharmaceutical and chemical industry. However, knowledge of the location, orientation and interactions of solubilized molecules in the micelles is still limited. We expect all-atom molecular dynamics simulations to improve the molecular-level understanding of solubilization and to enable its in silico prediction.
View Article and Find Full Text PDFImproving natural red pigment production by Streptomyces phaeolivaceus strain GH27 for functionalization of textiles with in silico ADME prediction.
BMC Microbiol
January 2025
Microbial Chemistry Department, Biotechnology Research Institute, National Research Center, Dokki, Giza, Egypt.
The red pigment was recovered from the S. phaeolivaceus GH27 isolate, which was molecularly identified using 16S rRNA gene sequencing and submitted to GenBank as OQ145635.1.
View Article and Find Full Text PDFFilling the Gap in and Evaluation for Saturated Fluorine-Containing Derivatives With Machine Learning.
J Comput Chem
January 2025
Department of Organic Chemistry, Taras Shevchenko National University of Kyiv, Kyiv, Ukraine.
Lipophilicity and acidity/basicity are fundamental physical properties that profoundly affect the compound's pharmacological activity, bioavailability, metabolism, and toxicity. Predicting lipophilicity, measured by (1-octanol-water distribution coefficient logarithm), and acidity/basicity, measured by (negative of acid ionization constant logarithm), is essential for early drug discovery success. However, the limited availability of experimental data and poor accuracy of standard and assessment methods for saturated fluorine-containing derivatives pose a significant challenge to achieving satisfactory results for this compound class.
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