The NMR studies and molecular dynamics simulations of ligand-MurD complexes have been performed to obtain the insight into dynamic properties of novel complexes, which can significantly upgrade the drug design studies that are based solely on the static crystal structures. The results have revealed the differing degrees of ligand flexibility and their effect on particular ligand-enzyme contacts. The degree of conformational flexibility depends on the specificity of the ligand molecular structure and can be related to the differences in their inhibitory activities.
COBISS.SI-ID: 4121626
Binding interactions of valsartan, a potent antihypertensive drug, with membrane embedded AT1 receptor have been determined by application of NMR spectroscopy of valsartan in solvent environment and theoretical simulations of molecular dynamics of valsartan-AT1 receptor complex in lipid bilayer environment. Enhancement of binding interactions and stabilization of drug at the active site upon membrane environment have been observed pointing to a crucial role of lipid bilayers in the mechanism of action of AT1 antagonist.
COBISS.SI-ID: 4115994