J Biomol Struct Dyn. 2017 Jan 29:1-25
The objective of the present study was to evaluate the effects of propolis, pollen, and caffeic acid phenethyl ester (CAPE) on tyrosine hydroxylase (TH) activity and total RNA levels of Nω-nitro-L-arginine methyl ester (L-NAME) inhibition of nitic oxide synthase in the heart, adrenal medulla, and hypothalamus of hypertensive male Sprague dawley rats...
These data suggest that the amino acid residues, Glu429 and Ser354 of TH may play a pivotal role in the stabilization of CAPE within the active site as evaluated by molecular dynamics (MD) simulations. Gibbs binding free energy (ΔGbinding) of CAPE in complex with TH was also determined by post-processing MD analysis approaches (i.e., Poisson-Boltzmann Surface Area (MM-PBSA) method).
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