How Osmolytes Regulate Protein-Ligand Interactions: The Case of α‑Chymotrypsin and Proflavine.

ABSTRACT: Many organisms use osmolytes to protect their cells from adverse environmental conditions. Osmolytes help to stabilize the structure of proteins and to maintain their function. We studied the binding of the competitive inhibitor proflavine to α-chymotrypsin in the presence of six biologically relevant osmolytes (TMAO, glycine, sarcosine, N,N-dimethylglycine, betaine, and glycerol). To investigate the role of osmolytes in protein-ligand binding, we estimated the relative residence times of the ligand at the catalytic site of the enzyme, using τ-random acceleration molecular dynamics and carried out extensive molecular dynamics simulations. The computational studies were complemented with UV/Vis, circular dichroism (CD) and fluorescence spectroscopy studies as well as isothermal titra

SUBMITTER: Vieyto-Nunez JC 

PROVIDER: S-EPMC12308401 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature