Protein binding, DFT/TDDFT calculation and catecholase activity of five coordinated distorted square pyramidal/trigonal bipyramidal Cu(II) complexes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F18%3A10376988" target="_blank" >RIV/00216208:11310/18:10376988 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.poly.2018.04.008" target="_blank" >https://doi.org/10.1016/j.poly.2018.04.008</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.poly.2018.04.008" target="_blank" >10.1016/j.poly.2018.04.008</a>
Alternative languages
Result language
angličtina
Original language name
Protein binding, DFT/TDDFT calculation and catecholase activity of five coordinated distorted square pyramidal/trigonal bipyramidal Cu(II) complexes
Original language description
Two Cu(II) complexes, [Cu(L-1)(OCN)(H2O)] (1) and [Cu(L-2)] . H2O (2) [HL1, bis(2-pyridyl carbonyl)amine; H2L2, 2{3-[5-(2-hydroxy-3methoxy)-pent-4-enylaminol-propylimino)methyl-6-methoxy phenol], were synthesized and characterized by single crystal X-ray crystallography, thermal analysis, FTIR and mass spectroscopic techniques. Complexes 1 and 2 show a square pyramidal and trigonal bipyramidal Cu(II) coordination sphere, respectively. In the solid state complex 1 forms hydrogen bonded 1D supramolecular structure and complex 2 forms 1D supramolecular structure with C-H...pi interactions. Results of experimental electronic absorption and FTIR spectral studies have been compared with the calculated results obtained by density functional theory (DFT) and time dependent density functional theory (TDDFT) using the CAM-B3LYP functional, with LanL2DZ basis set. Catecholase activity of the compounds have been studied using 3,5-di-tert butyl catechol (3,5-DTBC) as model substrate and found that both of these are active for catalyzing oxidation of 3,5-DTBC to 3,5-di-tert butyl benzoquinone (3,5-DTBQ) in presence of molecular oxygen. Calculated values of the turnover numbers (K-cat) are 29.2 +/- 3 and 112.14 +/- 5 h(-1) for 1 and 2, respectively. The interactions of complexes 1 and 2 with bovine serum albumin (BSA) and human serum albumin (HSA) were studied using electronic absorption and fluorescence spectroscopic methods and the results show that both the compounds interact with BSA/HSA with ground state association process.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10402 - Inorganic and nuclear chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Polyhedron
ISSN
0277-5387
e-ISSN
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Volume of the periodical
149
Issue of the periodical within the volume
July
Country of publishing house
GB - UNITED KINGDOM
Number of pages
10
Pages from-to
7-16
UT code for WoS article
000435064700002
EID of the result in the Scopus database
2-s2.0-85046491817