Protein binding, DFT/TDDFT calculation and catecholase activity of five coordinated distorted square pyramidal/trigonal bipyramidal Cu(II) complexes

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Protein binding, DFT/TDDFT calculation and catecholase activity of five coordinated distorted square pyramidal/trigonal bipyramidal Cu(II) complexes

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Protein binding, DFT/TDDFT calculation and catecholase activity of five coordinated distorted square pyramidal/trigonal bipyramidal Cu(II) complexes

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Polyhedron

ISSN

0277-5387

e-ISSN

—

Svazek periodika

149

Číslo periodika v rámci svazku

July

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

7-16

Kód UT WoS článku

000435064700002

EID výsledku v databázi Scopus

2-s2.0-85046491817