Coordination of an amino alcoholic Schiff base ligand toward zinc(II) ion: Spectral, structural, theoretical and docking studies

The Cu(II) and Zn(II) complexes were synthesized using Schiff base ligand by refluxing with CuCl2 and ZnCl2. A Schiff base ligand (L) was synthesized by condensing o-vanillin and 4-aminoantipyrine. The synthesized ligand and metal complexes were characterized by IR and mass spectrometry. The synthesized Cu(II) and Zn(II) metal complexes were especially docked with human DNA (PDB I.D: 1BNA) and dengue protein virus (PDB ID: 2VBC) using auto dock software tools version 1.5.6 and pymol. The binding of the ligand and biomolecule in grid point value of x × y × z directions of 90 × 90 × 90 and a grid space group value of 0.380 Å. The binding energy values of Cu(II) and Zn(II) complexes were respectively -7.1 and -7.4 kcal mol–1 towards NS3 protease-helicase, while the binding energy values of Cu(II) and Zn(II) complexes were found to be -8.5 and -8.2 kcal mol–1, respectively towards B-DNA.

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Docking studies on an N4-donor Schiff base ligand and its Cu(II) complex supported by structural, spectral and theoretical studies

Journal of Chemical Research ◽

10.1177/1747519819857505 ◽

2019 ◽

Vol 43 (5-6) ◽

pp. 170-178 ◽

Cited By ~ 2

Author(s):

Mohammad Hakimi ◽

Sheida Ahmadi ◽

Zahra Mardani ◽

Fabian Mohr

Keyword(s):

Schiff Base ◽

Schiff Base Ligand ◽

Copper Complex ◽

Density Functional ◽

Distribution Patterns ◽

Docking Studies ◽

Functional Theory ◽

Pyramidal Geometry ◽

Square Pyramidal Geometry ◽

Orbital Analysis

A new asymmetrical Schiff base ligand, N1-(3-((pyridin-2-ylmethylene)amino)propyl)ethane-1,2-diamine, and its copper(II) complex, [Cu(PPEA)Br]Br·H2O (1), have been prepared. The copper complex has an elongated square pyramidal geometry with a CuN4Br environment. The thermodynamic stability of the compounds and their charge distribution patterns were studied by Density Functional Theory and natural bond orbital analysis. The ability of the ligand and its copper complex to interact with 10 selected biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS, Top II and B-DNA) was investigated by docking studies and compared with that of doxorubicin.

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Metal-Based Scaffolds of Schiff Bases Derived from Naproxen: Synthesis, Antibacterial Activities, and Molecular Docking Studies

Molecules ◽

10.3390/molecules24071237 ◽

2019 ◽

Vol 24 (7) ◽

pp. 1237 ◽

Cited By ~ 2

Author(s):

Muhammad Shaheen ◽

Shanshan Feng ◽

Mehwish Anthony ◽

Muhammad Tahir ◽

Mubashir Hassan ◽

...

Keyword(s):

Schiff Base ◽

Metal Complexes ◽

Schiff Base Ligand ◽

Antibacterial Activities ◽

Docking Studies ◽

Computational Docking ◽

Square Planar ◽

Uv Visible ◽

Xrd Techniques ◽

Bioactivity Profile

We report here the synthesis, characterization, and antibacterial evaluation of transition metal complexes of Ni, Cu, Co, Mn, Zn, and Cd (6a–f), using a Schiff base ligand (5) derived from naproxen (an anti-inflammatory drug) and 5-bromosalicylaldehyde by a series of reactions. The ligand and the synthesized complexes were characterized by elemental analysis, UV-Visible, FTIR, and XRD techniques. The ligand 5 behaves as a bidentate donor and coordinates with metals in square planar or tetrahedral fashion. In order to evaluate its bioactivity profile, we screened the Schiff base ligand and its metal complexes (6a–f) against different species of bacteria and the complexes were found to exhibit significant antibacterial activity. The complexes showed more potency against Bacillus subtilis as compared to the other species. Moreover, we modeled these complexes’ binding affinity against COX1 protein using computational docking.

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