Treatment of cadmium(II) and zinc(II) with N2-donor linkages in presence of β-diketone ligand; supported by structural, spectral, theoretical and docking studies

Farzin Marandi; Keyvan Moeini; Fereshteh Alizadeh; Zahra Mardani; Ching Kheng Quah; Wan-Sin Loh; J. Derek Woollins

doi:10.1016/j.ica.2018.07.014

Treatment of cadmium(II) and zinc(II) with N₂-donor linkages in presence of β-diketone ligand; supported by structural, spectral, theoretical and docking studies

Farzin Marandi, Keyvan Moeini, Fereshteh Alizadeh, Zahra Mardani, Ching Kheng Quah, Wan-Sin Loh, J. Derek Woollins

Research output: Contribution to journal › Article › peer-review

Abstract

Five compounds, {(μ-OAc)(DPPD)Cd(μ-PYZ)Cd(DPPD)(μ-OAc)}n (1); HDPPD: 1,3-diphenylpropane-1,3-dione; PYZ: pyrazine, {Cd(μ-4,4'-Bipy)(DPPD)₂}n (2) Bipy: bipyridine [(DPPD)₂Zn(μ-4,4'-Bipy)Zn(DPPD)₂] (3), {Cd(μ-DPP)(DPPD)₂}n (4); DPP: 1,3-di(pyridin-4-yl)propane and (Z)-3-hydroxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one (Z-HMPP), were prepared and identified by elemental analysis, FT-IR, ¹H NMR spectroscopy and single-crystal X-ray diffraction. 1,2 and 4 form 1D coordination polymers whereas 3 adopts a binuclear structure with the zinc atom in a distorted square-pyramidal geometry. In addition to these complexes, the enolic structure of the Z-HMPP is reported. The ability of compounds to interact with the nine biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS and Top II) is investigated by the Docking calculations (for 3 and its ligands). The charge distribution pattern of the optimized structure of 3 was studied by NBO analysis. The Polymer Stability Slope for pentameric chain (PSS5, new parameter which is proposed in this paper) of the coordination polymers of 1, 2 and 4 were calculated to investigate the variation of energy level during the growing the polymeric chain in the solid phase.

Original language	English
Journal	Inorganica Chimica Acta
Volume	In press
Early online date	11 Jul 2018
DOIs	https://doi.org/10.1016/j.ica.2018.07.014
Publication status	E-pub ahead of print - 11 Jul 2018

Keywords

Cadmium(II)
Nitrogen donor linker
DFT study
Docking study
Coordination polymer

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10.1016/j.ica.2018.07.014

Marandi_2018_ICA_N2-donor_AAM
© 2018 Elsevier B.V. This work has been made available online in accordance with the publisher’s policies. This is the author created, accepted version manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at: https://doi.org/10.1016/j.ica.2018.07.014
Accepted author manuscript, 1.51 MBLicence: CC BY-NC-ND

Cite this

Marandi, F., Moeini, K., Alizadeh, F., Mardani, Z., Quah, C. K., Loh, W.-S., & Woollins, J. D. (2018). Treatment of cadmium(II) and zinc(II) with N₂-donor linkages in presence of β-diketone ligand; supported by structural, spectral, theoretical and docking studies. Inorganica Chimica Acta, In press. Advance online publication. https://doi.org/10.1016/j.ica.2018.07.014

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title = "Treatment of cadmium(II) and zinc(II) with N2-donor linkages in presence of β-diketone ligand; supported by structural, spectral, theoretical and docking studies",

abstract = "Five compounds, {(μ-OAc)(DPPD)Cd(μ-PYZ)Cd(DPPD)(μ-OAc)}n (1); HDPPD: 1,3-diphenylpropane-1,3-dione; PYZ: pyrazine, {Cd(μ-4,4'-Bipy)(DPPD)2}n (2) Bipy: bipyridine [(DPPD)2Zn(μ-4,4'-Bipy)Zn(DPPD)2] (3), {Cd(μ-DPP)(DPPD)2}n (4); DPP: 1,3-di(pyridin-4-yl)propane and (Z)-3-hydroxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one (Z-HMPP), were prepared and identified by elemental analysis, FT-IR, 1H NMR spectroscopy and single-crystal X-ray diffraction. 1,2 and 4 form 1D coordination polymers whereas 3 adopts a binuclear structure with the zinc atom in a distorted square-pyramidal geometry. In addition to these complexes, the enolic structure of the Z-HMPP is reported. The ability of compounds to interact with the nine biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS and Top II) is investigated by the Docking calculations (for 3 and its ligands). The charge distribution pattern of the optimized structure of 3 was studied by NBO analysis. The Polymer Stability Slope for pentameric chain (PSS5, new parameter which is proposed in this paper) of the coordination polymers of 1, 2 and 4 were calculated to investigate the variation of energy level during the growing the polymeric chain in the solid phase.",

keywords = "Cadmium(II), Nitrogen donor linker, DFT study, Docking study, Coordination polymer",

author = "Farzin Marandi and Keyvan Moeini and Fereshteh Alizadeh and Zahra Mardani and Quah, {Ching Kheng} and Wan-Sin Loh and Woollins, {J. Derek}",

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T1 - Treatment of cadmium(II) and zinc(II) with N2-donor linkages in presence of β-diketone ligand; supported by structural, spectral, theoretical and docking studies

AU - Marandi, Farzin

AU - Moeini, Keyvan

AU - Alizadeh, Fereshteh

AU - Mardani, Zahra

AU - Quah, Ching Kheng

AU - Loh, Wan-Sin

AU - Woollins, J. Derek

PY - 2018/7/11

Y1 - 2018/7/11

N2 - Five compounds, {(μ-OAc)(DPPD)Cd(μ-PYZ)Cd(DPPD)(μ-OAc)}n (1); HDPPD: 1,3-diphenylpropane-1,3-dione; PYZ: pyrazine, {Cd(μ-4,4'-Bipy)(DPPD)2}n (2) Bipy: bipyridine [(DPPD)2Zn(μ-4,4'-Bipy)Zn(DPPD)2] (3), {Cd(μ-DPP)(DPPD)2}n (4); DPP: 1,3-di(pyridin-4-yl)propane and (Z)-3-hydroxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one (Z-HMPP), were prepared and identified by elemental analysis, FT-IR, 1H NMR spectroscopy and single-crystal X-ray diffraction. 1,2 and 4 form 1D coordination polymers whereas 3 adopts a binuclear structure with the zinc atom in a distorted square-pyramidal geometry. In addition to these complexes, the enolic structure of the Z-HMPP is reported. The ability of compounds to interact with the nine biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS and Top II) is investigated by the Docking calculations (for 3 and its ligands). The charge distribution pattern of the optimized structure of 3 was studied by NBO analysis. The Polymer Stability Slope for pentameric chain (PSS5, new parameter which is proposed in this paper) of the coordination polymers of 1, 2 and 4 were calculated to investigate the variation of energy level during the growing the polymeric chain in the solid phase.

AB - Five compounds, {(μ-OAc)(DPPD)Cd(μ-PYZ)Cd(DPPD)(μ-OAc)}n (1); HDPPD: 1,3-diphenylpropane-1,3-dione; PYZ: pyrazine, {Cd(μ-4,4'-Bipy)(DPPD)2}n (2) Bipy: bipyridine [(DPPD)2Zn(μ-4,4'-Bipy)Zn(DPPD)2] (3), {Cd(μ-DPP)(DPPD)2}n (4); DPP: 1,3-di(pyridin-4-yl)propane and (Z)-3-hydroxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one (Z-HMPP), were prepared and identified by elemental analysis, FT-IR, 1H NMR spectroscopy and single-crystal X-ray diffraction. 1,2 and 4 form 1D coordination polymers whereas 3 adopts a binuclear structure with the zinc atom in a distorted square-pyramidal geometry. In addition to these complexes, the enolic structure of the Z-HMPP is reported. The ability of compounds to interact with the nine biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS and Top II) is investigated by the Docking calculations (for 3 and its ligands). The charge distribution pattern of the optimized structure of 3 was studied by NBO analysis. The Polymer Stability Slope for pentameric chain (PSS5, new parameter which is proposed in this paper) of the coordination polymers of 1, 2 and 4 were calculated to investigate the variation of energy level during the growing the polymeric chain in the solid phase.

KW - Cadmium(II)

KW - Nitrogen donor linker

KW - DFT study

KW - Docking study

KW - Coordination polymer

U2 - 10.1016/j.ica.2018.07.014

DO - 10.1016/j.ica.2018.07.014

M3 - Article

SN - 0020-1693

VL - In press

JO - Inorganica Chimica Acta

JF - Inorganica Chimica Acta

ER -