The Mechanism of Selective Binding Ability between Opiate Metabolites and Acyclic Cucurbit[4]uril: an MD/DFT Study

2020 ◽  
Author(s):  
Guang-Yan Sun ◽  
Song Xiao ◽  
Long Yi Jin ◽  
Jianping Wang
Keyword(s):  
Molecular Structure ◽  
Complex Formation ◽  
Dft Study ◽  
Binding Ability ◽  
Selective Binding

Subtle changes in molecular structure often lead to significant differences in the host-guest interactions, which result in different host-guest recognition capabilities and dynamics behaviors in complex formation. Herein, we reveal...

scholarly journals Six-coordinate oxime-imine cobalt(III) complexes with amino acid co-ligands; synthesis and characterisation

2013 ◽  
Vol 10 (3) ◽  
pp. 792-802
Author(s):  
Baghdad Science Journal
Keyword(s):  
Molecular Structure ◽  
Amino Acid ◽  
Complex Formation ◽  
Octahedral Geometry ◽  
Spectroscopic Methods ◽  
Analysis Program ◽  
Carboxylate Groups ◽  
Physico Chemical ◽  
Butanedione Monoxime ◽  
Coordinate Geometry

In this publication, several six coordinate Co(III)-complexes are reported. The reaction of 2,3-butanedione monoxime with ethylenediamine or o-phenylenediamine in mole ratios of 2:1 gave the tetradentate imine-oxime ligands diaminoethane-N,N`-bis(2-butylidine-3-onedioxime) H2L1 and o-phenylenediamine-N,N`-bis(2-butylidine-3-onedioxime), respectively. The reaction of H2L1 and H2L2 with Co(NO3)2, and the amino acid co-ligands (glycine or serine) resulted in the formation of the required complexes. Upon complex formation, the ligands behave as a neutral tetradantate species, while the amino acid co-ligand acts as a monobasic species. The mode of bonding and overall geometry of the complexes were determined through physico-chemical and spectroscopic methods. These studies revealed octahedral geometry about Co(III) complexes in which the co-ligands bound through the amine and the carboxylate groups. Molecular structure for the complexes have been optimised by CS Chem 3D Ultra Molecular Modelling and Analysis Program and supported six coordinate geometry.

DFT study of the molecular structure of 3,4-dihydropyrimidin-2(1H)-ones

2010 ◽  
Vol 141 (11) ◽  
pp. 1203-1212 ◽  
Author(s):  
Hamid Reza Memarian ◽  
Hassan Sabzyan ◽  
Asadollah Farhadi
Keyword(s):  
Molecular Structure ◽  
Dft Study

Combined gas-phase electron diffraction/mass spectrometry and DFT study of the molecular structure of zinc(II) etioporphyrin-II

2015 ◽  
Vol 26 (5-6) ◽  
pp. 1521-1530 ◽  
Author(s):  
Natalya V. Tverdova ◽  
Alexander E. Pogonin ◽  
Anatoly A. Ischenko ◽  
Valentina D. Rumyantseva ◽  
Oscar I. Koifman ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Mass Spectrometry ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Dft Study ◽  
Gas Phase Electron Diffraction

Synthesis, Molecular Structure and DFT Study of 2-(N-Benzoylbenzamido)pyridine-3-yl benzoate

2011 ◽  
Vol 41 (10) ◽  
pp. 1520-1527
Author(s):  
Çiğdem Yüksektepe ◽  
Canan Kazak ◽  
Cem Özdoğan ◽  
Ziya B. Güvenç ◽  
Orhan Büyükgüngör ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Dft Study

Synthesis, biological evaluation, substitution behaviour and DFT study of Pd(ii) complexes incorporating benzimidazole derivative

2018 ◽  
Vol 42 (4) ◽  
pp. 2574-2589 ◽  
Author(s):  
Ishani Mitra ◽  
Subhajit Mukherjee ◽  
Venkata P. Reddy B. ◽  
Bashkim Misini ◽  
Payel Das ◽  
...  
Keyword(s):  
Cancer Cells ◽  
Benzimidazole Derivative ◽  
Biological Evaluation ◽  
Dft Study ◽  
Binding Ability ◽  
Normal Cells ◽  
Bsa Binding ◽  
Reduced Toxicity

Pd(ii) complexes with good DNA/BSA binding ability exhibit cytotoxicity comparable to cisplatin on different cancer cells along with reduced toxicity towards normal cells.

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