Computational Study of the Effect of the Imidazole Ring Orientation on the EPR Parameters for Vanadyl−Imidazole Complexes

2002 ◽  
Vol 106 (43) ◽  
pp. 10444-10451 ◽  
Author(s):  
Alexander C. Saladino ◽  
Sarah C. Larsen
Keyword(s):  
Computational Study ◽  
Imidazole Ring ◽  
Imidazole Complexes ◽  
Epr Parameters

scholarly journals Activation Effects of Carnosine- and Histidine-Containing Dipeptides on Human Carbonic Anhydrases: A Comprehensive Study

2020 ◽  
Vol 21 (5) ◽  
pp. 1761 ◽  
Author(s):  
Giulio Vistoli ◽  
Giancarlo Aldini ◽  
Laura Fumagalli ◽  
Clelia Dallanoce ◽  
Andrea Angeli ◽  
...  
Keyword(s):  
Computational Study ◽  
Complex Structure ◽  
Imidazole Ring ◽  
Binding Mode ◽  
Carbonic Anhydrases ◽  
Enzyme Active Site ◽  
Structure Activity ◽  
Human Isoforms ◽  
Micromolar Range ◽  
Comprehensive Study

l-Carnosine (β-Ala-l-His) and several other histidine-containing peptides, including two N-methylated forms on the imidazole ring (l-anserine and l-balenine), two derivatives modified on the carboxyl function (carcinine and l-carnosinamide), two analogues differing in the length of the N-terminal residue (l-homocarnosine and Gly-l-His) and the N-acetyl derivatives, were investigated as activators of four isoforms of the metalloenzyme carbonic anhydrase (CA, EC 4.2.1.1). The four human isoforms hCA I, II, VA and IX were activated in the low to high micromolar range, with a rather complex structure activity relationship. A performed computational study allowed us to rationalize these results and to propose a binding mode of these activators within the enzyme active site. Similarly to other CA activators, the here studied peptides could find relevant pharmacological applications such as in the management of CA deficiencies, for therapy memory and enhancing cognition or for artificial tissues engineering.

A DFT computational study of spin crossover in iron(iii) and iron(ii) tripodal imidazole complexes. A comparison of experiment with calculations

2006 ◽  
pp. 5617 ◽  
Author(s):  
Greg Brewer ◽  
Myro Joy Olida ◽  
Ann M. Schmiedekamp ◽  
Carol Viragh ◽  
Peter Y. Zavalij
Keyword(s):  
Spin Crossover ◽  
Computational Study ◽  
Imidazole Complexes
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