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Design, synthesis, and evaluation of carboxylic acid-substituted celecoxib isosteres as potential anti-inflammatory agents.
Eur J Med Chem
January 2025
School of Life Sciences and Medicine, Shandong University of Technology, Zibo, 255049, PR China. Electronic address:
A library comprising twenty-four isosteric derivatives of celecoxib substituted with carboxylic acid (labeled as 5a-5x), was synthesized and characterized through H NMR, C NMR, HRMS, and elemental analysis. Molecular docking studies revealed that all compounds successfully docked into the binding pocket of COX-2, and the introduction of carboxyl group enhances the interaction between the derivatives and COX-2. The compounds were further evaluated for cell toxicity, and in vitro anti-inflammatory activity.
View Article and Find Full Text PDFA novel FadL family outer membrane transporter is involved in the uptake of polycyclic aromatic hydrocarbons.
Appl Environ Microbiol
January 2025
College of Biotechnology and Bioengineering, Zhejiang University of Technology, Hangzhou, Zhejiang, China.
Unlabelled: Gram-negative bacteria play a pivotal role in the bioremediation of persistent organic pollutants, such as polycyclic aromatic hydrocarbons (PAHs). Because the outer membrane (OM) of these bacteria hinders the direct permeation of hydrophobic substances into the cells, trans-OM proteins are required for the uptake of PAHs. However, neither the characteristics of PAH transporters nor the specific transport mechanism has been well interpreted.
View Article and Find Full Text PDFProbing the Signal Transduction Mechanism of the Light-Activated Adenylate Cyclase OaPAC Using Unnatural Amino Acid Mutagenesis.
ACS Chem Biol
January 2025
Department of Chemistry, Stony Brook University, Stony Brook, New York 11794-3400, United States.
OaPAC, the photoactivated adenylyl cyclase from , is composed of a blue light using FAD (BLUF) domain fused to an adenylate cyclase (AC) domain. Since both the BLUF and AC domains are part of the same protein, OaPAC is a model for understanding how the ultrafast modulation of the chromophore binding pocket caused by photoexcitation results in the activation of the output domain on the μs-s time scale. In the present work, we use unnatural amino acid mutagenesis to identify specific sites in the protein that are involved in transducing the signal from the FAD binding site to the ATP binding site.
View Article and Find Full Text PDFElucidation on the Interaction Between Transferrin and Tetrachlorobisphenol A Based on Multispectroscopic Analysis, Molecular Docking Technique, and Conformational Studies.
Luminescence
January 2025
School of Chemistry and Chemical Engineering, Nanchang University, Nanchang, Jiangxi, China.
Tetrachlorobisphenol A (TCBPA) is a kind of fire retardant extensively used in our life, but it can accumulate in organisms and potentially have toxic effects. Transferrin (TF) is a glycoprotein predominantly present in the blood plasma, serving as an essential mediator for the transportation of iron and other small molecules. In our study, various techniques including multi-spectroscopic and molecular docking were employed to examine the interaction between TCBPA and TF.
View Article and Find Full Text PDFBioinformatics and Computationally Supported Redesign of Aspartase for β-Alanine Synthesis by Acrylic Acid Hydroamination.
ACS Catal
January 2025
Chemical Biotechnology, Groningen Biomolecular Sciences and Biotechnology Institute (GBB), University of Groningen, 9747 AG Groningen, the Netherlands.
Aspartate ammonia lyases catalyze the reversible amination of fumarate to l-aspartate. Recent studies demonstrate that the thermostable enzyme from sp. YM55-1 (AspB) can be engineered for the enantioselective production of substituted β-amino acids.
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