A mixed experimental and theoretical study on chelidamate copper(II) complex with 4-methylpyrimidine

Vural, Hatice; Uçar, İbrahim

doi:10.1080/00958972.2016.1225042

Cited by 7 publications

(3 citation statements)

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“…Overall, these interactions bring about the formation of a 3D supramolecular network. The methylation of the hydroxyl group of mcheld avoids the formation of intermolecular hydrogen bonds via this position. , As shown below, this feature is important regarding the coordination of the [Cu(mcheld)] fragment to nucleobases and nucleosides, since it favors the formation of hydrogen bonds exclusively between the carboxylic groups of mcheld and the donor or acceptor groups of the nucleobase moiety…”

Section: Resultsmentioning

confidence: 99%

Comparative Structural Study of Metal-Mediated Base Pairs Formed outside and inside DNA Molecules

et al. 2020

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The formation of copper(II)-mediated base pairs involving pyridine-2,6-dicarboxylate derivatives and canonical nucleosides has proven to be a smart approach to introduce copper(II) ions at specific locations of DNA duplexes. However, the structural characteristics of these metalized base pairs have not yet been revealed, and their effect on DNA structures is difficult to assess. Herein, for the first time, we report on the different structural details of copper-mediated base pairs formed by themselves and in DNA duplexes. The individual base pairs [Cu(mcheldwere obtained from the reaction of the metal complex [Cu(mcheld)(H 2 O) 2 ] (1Cu) (mcheld = 4-methoxypyridine-2,6-dicarboxylic acid) with model nucleosides (Cyt = N1-methylcytosine, Ade = N9-ethyladenine, Gua = N9-propylguanine, 7C Ade = N9-propyl-7-deazaadenine). The crystal structure of the five complexes was determined by means of single-crystal X-ray diffraction. Furthermore, the formation of the 1Cu_Cyt and 1Cu_Gua base pairs in the middle of DNA duplexes, duplex DNA 15 (917 atoms) and DNA 10 (649 atoms), respectively, was studied using highly demanding ab initio computational calculations. These theoretical studies aimed to validate, from a structural point of view, whether base pairs of the kind 1Cu_nucleosides can be included in a DNA double helix and how this situation affects the double-helical structure. The results indicate that the 1Cu_Cyt and 1Cu_Gua base pairs can be formed in a DNA molecule without significant structural constraints. In addition, the double-helix DNA structure remains virtually unchanged when it contains these Cu(II)-mediated base pairs.

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Section: Resultsmentioning

confidence: 99%

Comparative Structural Study of Metal-Mediated Base Pairs Formed outside and inside DNA Molecules

et al. 2020

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“…Gaussian 09 has been employed for all the theoretical calculations [30]. Geometries of the molecules 7′, 8′ and 9′ were optimized using the DFT at B3LYP level [31][32][33][34] along with 6-31G (d, p) basis set. The molecule 7′ was calculated without -Cl in order to reduce the computational calcul.…”

Section: Methodsmentioning

confidence: 99%

“…Compounds 7a-c, 8a-b and 9a-b were examined for their antibacterial activity with paper disc (ϕ5 mm) method as described by [33][34][35] and compared with that of Tetracycline (TE 30 Tables 2 and 3. Table 3 summarizes the TE 30 diameter of the inhibition zones against studied bacteria strains in a dimethylsulfoxide (DMSO).…”

Section: Antibacterial Screening For Furo Pyrano and Pyrazolo[32ementioning

confidence: 99%

Synthesis, Antibacterial Activity and DFT Calculation of Naphtopyrano, Furo and Pyrazolo [3,2,e] [1,2,4]Triazolo-[1,5-c]Pyrimidine Derivatives

2019

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A new series of 3N-substituted triazolo-[1,5-c]pyrimidine 7, 8 and 9 have been synthesized in good yields (78-91%) trough a facile method using substituted 2-amino-3-cyano-pyrans 1, 2-amino-3-cyano-4-methylfuran 2, 1-Phenyl-3-thiomethyl-5-aminopyrazole-4-carbonitrile 3 as building block and cyanoacetic acid hydrazide as reagent in one framework. The structure of the synthesized compounds was established on the basis of their mass, spectral data and DFT at B3LYP. Graphic AbstractN N N N CN R N CN NH 2 OEt R CN H 2 N H N O CN RC(OEt) 3

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Synthesis, crystal structure, spectroscopic investigations and DFT calculations of the copper(II) complex of 4-(Trifluoromethyl)pyridine-2-carboxylic acid

Vural

Orbay

2017

Journal of Molecular Structure

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A mixed experimental and theoretical study on chelidamate copper(II) complex with 4-methylpyrimidine

Cited by 7 publications

References 50 publications

Comparative Structural Study of Metal-Mediated Base Pairs Formed outside and inside DNA Molecules

Comparative Structural Study of Metal-Mediated Base Pairs Formed outside and inside DNA Molecules

Synthesis, Antibacterial Activity and DFT Calculation of Naphtopyrano, Furo and Pyrazolo [3,2,e] [1,2,4]Triazolo-[1,5-c]Pyrimidine Derivatives

Synthesis, crystal structure, spectroscopic investigations and DFT calculations of the copper(II) complex of 4-(Trifluoromethyl)pyridine-2-carboxylic acid

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