One pot synthesis of Cu(II) 2,2′-bipyridyl complexes of 5-hydroxy-hydurilic acid and alloxanic acid: Synthesis, crystal structure, chemical nuclease activity and cytotoxicity

Dixit, N.N.; Koiri, Raj Kumar; Maurya, Brajesh Kumar; Trigun, Surendra Kumar; Höbartner, Claudia; Mishra, Lallan

doi:10.1016/j.jinorgbio.2010.11.006

Cited by 31 publications

(9 citation statements)

References 47 publications

(47 reference statements)

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“…Table 1 shows that most calculated geometrical parameters for these nucleases are consistent with those determined by X-ray diffraction. In average, the computed bond lengths and bond angles for the studied complexes are larger by 1.1 and 1.7 % than the corresponding experimental data [70,83,89,[92][93][94][95][96][97][98][99]111]. The optimized average bond distances for Cu-nc/Cu-n3 are 2.02/2.04 Å which is similar to experimental data with the average value of 1.99/1.99 Å .…”

Section: Optimized Geometriessupporting

confidence: 75%

“…In this work, we have developed new force field parameters for 46 representative copper nucleases which cover most types of the copper nucleases with high DNA affinities and specificities: seven nucleases with bpy (2,2 0 -bipyridine) derivative ligands, thirteen nucleases with phen (1,10-phenanthroline) derivative ligands, [70,[92][93][94][95][96] two nucleases with dione (5,6-phenanthroline dione), six nucleases with dpq (dipyrido[3,2-d:2 0 ,3 0 -f] quinoxaline), five nucleases with dppz (dipyrido[3,2-a:2 0 ,3 0 -c] phenazine) and thirteen typical nucleases [83,89,[97][98][99] (as shown in Fig. 1).…”

Section: Introductionmentioning

confidence: 99%

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Evaluations of AMBER force field parameters by MINA approach for copper-based nucleases

et al. 2016

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We describe the development of the AMBER force field parameters for 46 nucleases involving most kinds of copper nucleases with high DNA affinities and specificities by MINA approach that could evaluate accurate force constants for batch bonds/angles on the basis of energies of three adjacent lengths/angles geometries. The molecular mechanics (MM) and molecular dynamic simulations on adducts of the 21 representative copper-based nucleases with DNA are in excellent agreement with those of experimental results. Furthermore, to validate the evaluated parameters, the studied structures performed frequency analysis together with normal mode calculations in quantum mechanics and MM calculations. The force field parameters evaluated in this work provide an extension of AMBER force field, and the results of molecular dynamics simulations of adduct of copper nuclease and duplex DNA illustrate the potential utility of these parameters.

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Section: Optimized Geometriessupporting

confidence: 75%

Section: Introductionmentioning

confidence: 99%

Evaluations of AMBER force field parameters by MINA approach for copper-based nucleases

et al. 2016

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“…[37]. According to the Stern-Volmer constant were calculated by using following functional equation [38] I 0 /I = 1 + K sq ·r.…”

Section: Accepted Manuscriptmentioning

confidence: 99%

Cu(II), Ni(II) complexes derived from chiral Schiff-base ligands: Synthesis, characterization, cytotoxicity, protein and DNA–binding properties

Yan

Chang

et al. 2016

Journal of Photochemistry and Photobiology B: Biology

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“…[29] Only one other structure has HH − as a coordinated ligand, and this is a discrete mononuclear fourcoordinate copper(II) complex [(2,2′-bipy)Cu(HH)]•3H2O in which the ligand is bidentate and chelating. [40] In the other known crystal structures HH − is an uncoordinated anion charge-balanced by either a mononuclear manganese(II) complex cation or an organic cation, and the structure also incorporates water or DMF solvent molecules, with extensive hydrogen bonding. [41,42]…”

Section: Structure Ofmentioning

confidence: 99%

Cocrystals of Barbituric Acid with Alkali Metal Halides

Clegg¹,

Nichol²,

Patel³

2018

Croat. Chem. Acta

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Barbituric acid BAH reacts with potassium, rubidium and caesium iodides in methanol, forming anhydrous BAH•MI. BAH•CsI has a different 8-fold coordination geometry from corresponding alkali metal bromides, intermediate between triangular dodecahedral and square antiprismatic. BAH•KI and BAH•RbI display features that are new for this family, with a high coordination number of 9, and with no involvement of iodide in either coordination or hydrogen bonding, its environment being six BAH molecules. BAH•NaCl•2H2O, prepared by successive treatment of BAH in water with sodium hydroxide and dilute hydrochloric acid, is isostructural with other chlorides and bromides, with 7coordinate Na + and a network of hydrogen bonding. Two BAH molecules are oxidatively coupled by aqueous potassium permanganate to generate 5-hydroxyhydurilic acid, isolated as a hydrated potassium salt with K + in an unusually low 5-coordination. The folding of the BAH molecule in its full range of known crystal structures is analysed; the dihedral folding angle ranges from 0 to approximately 20 °, uncorrelated with any other particular features of the structures.

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One pot synthesis of Cu(II) 2,2′-bipyridyl complexes of 5-hydroxy-hydurilic acid and alloxanic acid: Synthesis, crystal structure, chemical nuclease activity and cytotoxicity

Cited by 31 publications

References 47 publications

Evaluations of AMBER force field parameters by MINA approach for copper-based nucleases

Evaluations of AMBER force field parameters by MINA approach for copper-based nucleases

Cu(II), Ni(II) complexes derived from chiral Schiff-base ligands: Synthesis, characterization, cytotoxicity, protein and DNA–binding properties

Cocrystals of Barbituric Acid with Alkali Metal Halides

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