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Nano-synthesis, characterization, modeling and molecular docking analysis of Mn (II), Co (II), Cr (III) and Cu (II) complexes with azo pyrazolone ligand as new favorable antimicrobial and antitumor agents

Nano-synthesis, characterization, modeling and molecular docking analysis of Mn (II), Co (II), Cr (III) and Cu (II) complexes with azo pyrazolone ligand as new favorable antimicrobial and antitumor agents
Nano-synthesis, characterization, modeling and molecular docking analysis of Mn (II), Co (II), Cr (III) and Cu (II) complexes with azo pyrazolone ligand as new favorable antimicrobial and antitumor agents
Novel nanosized Mn (II), Co (II), Cr (III) and Cu (II) complexes were synthesized with 2‐((5‐oxo‐1,3‐diphenyl‐4,5‐dihydro‐1H‐pyrazol‐4‐yl)diazenyl) benzoic acid, HL applying precipitation method. Their structures were characterized based on the elemental and thermal analyses, spectra (FT‐IR, UV–Vis, MS, ESR and XRD), conductivity and magnetic moment measurements. IR spectra offered that HL behaves as monobasic tri‐dentate ligand towards Mn (II), Cr (III) and Cu (II) and monobasic bi‐dentate towards Co (II). The XRD results unambiguously confirmed the crystalline nature and nano‐sized particles of Cu (II) complex while HL and other complexes exhibited amorphous phases. The magnetic moment data, UV–Vis and ESR spectra supported the formation of octahedral geometries for Mn (II), and Cr (III) complexes, whereas Co (II), and Cu (II) complexes showed tetrahedral arrangement. The activation parameters for the thermal degradation stages were theoretically calculated using TGA curves. The obtained data showed the inspected complexes as favorable antimicrobial drug candidates. The studied compounds were screened out for their antitumor and antimicrobial activities. The inspected compounds exhibited a reasonable antibacterial activity and weak antitumor efficacy. The in vitro results were confirmed using the in silico molecular docking analysis (docking server) applying x‐ray crystallographic structures of the proteins (4 m01, 3 t88, 1zap & 4ynt) from PDB (Protein Data Bank). HL and probably its complexes displayed adequate binding with the receptors of 4 m01, 3 t88, 1zap, and 4ynt microorganisms. The obtained data show the inspected complexes as favorable antimicrobial drug candidates.
1099-0739
Gaber, Mohamed
ac18b0fd-e00b-48ef-bb82-de4191dd9234
Khedr, Abdalla M.
bf08b175-a7e6-4ea7-bb9e-83ea4c98cdf4
Mansour, Mohammed
03d901e1-959e-4c7d-acc6-33c6a4b129f7
Elsharkaway, Mohsen
c2f3bb18-e1e9-4301-91c8-9df21b723ddc
Gaber, Mohamed
ac18b0fd-e00b-48ef-bb82-de4191dd9234
Khedr, Abdalla M.
bf08b175-a7e6-4ea7-bb9e-83ea4c98cdf4
Mansour, Mohammed
03d901e1-959e-4c7d-acc6-33c6a4b129f7
Elsharkaway, Mohsen
c2f3bb18-e1e9-4301-91c8-9df21b723ddc

Gaber, Mohamed, Khedr, Abdalla M., Mansour, Mohammed and Elsharkaway, Mohsen (2018) Nano-synthesis, characterization, modeling and molecular docking analysis of Mn (II), Co (II), Cr (III) and Cu (II) complexes with azo pyrazolone ligand as new favorable antimicrobial and antitumor agents. Applied Organometallic Chemistry, 32 (12). (doi:10.1002/aoc.4606).

Record type: Article

Abstract

Novel nanosized Mn (II), Co (II), Cr (III) and Cu (II) complexes were synthesized with 2‐((5‐oxo‐1,3‐diphenyl‐4,5‐dihydro‐1H‐pyrazol‐4‐yl)diazenyl) benzoic acid, HL applying precipitation method. Their structures were characterized based on the elemental and thermal analyses, spectra (FT‐IR, UV–Vis, MS, ESR and XRD), conductivity and magnetic moment measurements. IR spectra offered that HL behaves as monobasic tri‐dentate ligand towards Mn (II), Cr (III) and Cu (II) and monobasic bi‐dentate towards Co (II). The XRD results unambiguously confirmed the crystalline nature and nano‐sized particles of Cu (II) complex while HL and other complexes exhibited amorphous phases. The magnetic moment data, UV–Vis and ESR spectra supported the formation of octahedral geometries for Mn (II), and Cr (III) complexes, whereas Co (II), and Cu (II) complexes showed tetrahedral arrangement. The activation parameters for the thermal degradation stages were theoretically calculated using TGA curves. The obtained data showed the inspected complexes as favorable antimicrobial drug candidates. The studied compounds were screened out for their antitumor and antimicrobial activities. The inspected compounds exhibited a reasonable antibacterial activity and weak antitumor efficacy. The in vitro results were confirmed using the in silico molecular docking analysis (docking server) applying x‐ray crystallographic structures of the proteins (4 m01, 3 t88, 1zap & 4ynt) from PDB (Protein Data Bank). HL and probably its complexes displayed adequate binding with the receptors of 4 m01, 3 t88, 1zap, and 4ynt microorganisms. The obtained data show the inspected complexes as favorable antimicrobial drug candidates.

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Accepted/In Press date: 25 August 2018
e-pub ahead of print date: 25 August 2018
Published date: December 2018

Identifiers

Local EPrints ID: 432620
URI: https://eprints.soton.ac.uk/id/eprint/432620
ISSN: 1099-0739
PURE UUID: 4c620bfe-19cc-4fd5-a597-bae74859add5

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Date deposited: 22 Jul 2019 16:30
Last modified: 22 Jul 2019 16:30

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Contributors

Author: Mohamed Gaber
Author: Abdalla M. Khedr
Author: Mohsen Elsharkaway

University divisions

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