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Systematic Evaluation of ReaxFF Reactive Force Fields for Biochemical Applications.
Four established ReaxFF force fields, trained on biochemical systems, have been systematically benchmarked on 20 proteinogenic amino acids and 11 dipeptides. The force fields were compared with respect to geometries, energetics...
Substrate Fragmentation for the Design of M. tuberculosis CYP121 Inhibitors.
Madeline E Kavanagh, Janine L Gray, Sophie H Gilbert, Anthony G Coyne, Kirsty J McLean, Holly J Davis, Andrew W Munro, Chris Abell
Aug 02, 2016
Drug Discovery Enzymes fragment-based methods substrate analogues Tuberculosis Anti-Bacterial Agents Crystallography X-Ray Cytochrome P-450 Enzyme System Dipeptides Dose-Response Relationship Drug Drug Design Enzyme Inhibitors Microbial Sensitivity Tests Models Molecular Molecular Conformation Mycobacterium tuberculosis Structure-Activity Relationship
GPN does not release lysosomal Ca2+ but evokes Ca2+ release from the ER by increasing the cytosolic pH independently of cathepsin C.
Peace Atakpa, Laura M van Marrewijk, Michael Apta-Smith, Sumita Chakraborty, Colin W Taylor
Jan 30, 2019
The dipeptide glycyl-l-phenylalanine 2-naphthylamide (GPN) is widely used to perturb lysosomes because its cleavage by the lysosomal enzyme cathepsin C is proposed to rupture lysosomal membranes. We show that GPN evokes a...
Ca2+ signals Cathepsin C Cytosolic pH Endoplasmic Reticulum GPN lysosome Biological Transport CRISPR-Cas Systems Calcium Calcium Channels Calcium Signaling Cathepsin C Cell Line Tumor Cytosol Dipeptides Endoplasmic Reticulum Gene Editing Gene Expression Gene Knockdown Techniques HEK293 Cells HeLa Cells Humans Hydrogen-Ion Concentration Inositol 1 4 5-Trisphosphate Receptors Leukocytes Lysosome-Associated Membrane Glycoproteins Lysosomes Ploidies Ryanodine Receptor Calcium Release Channel