Facile synthesis, structural elucidation, non-linear optical properties and biological evaluation of some novel tetra-dentate azomethine complexes supported by DFT calculation and molecular docking approach DOI
Ahmed M. Abu‐Dief,

Mona M. A. Alharas,

Ibrahim Omar Barnawi

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1326, P. 141083 - 141083

Published: Dec. 13, 2024

Language: Английский

Cobalt(II), nickel(II), copper(II) and zinc(II) complexes of thiadiazole based Schiff base ligands: Synthesis, structural characterization, DFT, antidiabetic and molecular docking studies DOI
Yogesh Deswal, Sonika Asija, Amit Dubey

et al.

Journal of Molecular Structure, Journal Year: 2021, Volume and Issue: 1253, P. 132266 - 132266

Published: Dec. 24, 2021

Language: Английский

Citations

113

Synthesis, structural elucidation, DFT calculation, biological studies and DNA interaction of some aryl hydrazone Cr3+, Fe3+, and Cu2+ chelates DOI
Ahmed M. Abu‐Dief, Rafat M. El‐Khatib, Faizah S. Aljohani

et al.

Computational Biology and Chemistry, Journal Year: 2022, Volume and Issue: 97, P. 107643 - 107643

Published: Feb. 11, 2022

Language: Английский

Citations

106

Fabrication, structural elucidation, theoretical, TD-DFT, vibrational calculation and molecular docking studies of some novel adenine imine chelates for biomedical applications DOI
Ahmed M. Abu‐Dief, Nouf H. Alotaibi, Eida S. Al‐Farraj

et al.

Journal of Molecular Liquids, Journal Year: 2022, Volume and Issue: 365, P. 119961 - 119961

Published: July 30, 2022

Language: Английский

Citations

82

Fabrication, structural elucidation of some new metal chelates based on N-(1H-Benzoimidazol-2-yl)-guanidine ligand: DNA interaction, pharmaceutical studies and molecular docking approach DOI
Ahmed M. Abu‐Dief, Rafat M. El‐Khatib, Tarek El‐Dabea

et al.

Journal of Molecular Liquids, Journal Year: 2023, Volume and Issue: 386, P. 122353 - 122353

Published: July 13, 2023

Language: Английский

Citations

73

Recent Overview of Potent Antioxidant Activity of Coordination Compounds DOI Creative Commons
Hany M. Abd El‐Lateef, Tarek El‐Dabea, Mai M. Khalaf

et al.

Antioxidants, Journal Year: 2023, Volume and Issue: 12(2), P. 213 - 213

Published: Jan. 17, 2023

During recent decades, the complexation of organic ligands toward several metal ions s-p and d-block has been applied as a plan to enhance its antioxidant performance. Due their wide range beneficial impacts, coordination compounds are widely used in industries, specifically medicinal pharmaceutical fields. The activity is generally improved by chelation consequently knowing that characteristics both metals can lead development greatly active compounds. Chelation substitute for using traditional synthetic antioxidants, because chelates present benefits, including variety geometry, oxidation states, number, assist favor redox methods associated with action. As well understanding best studied anti-oxidative assets these compounds, involved free radical scavenging process protecting human organisms from opposing effects radicals. ability be assessed various interrelated systems. methodological modification offers most knowledge on property chelates. Colorimetric techniques used, though electron paramagnetic resonance (EPR) an alternative metallic since color does not affect results. Information about systems, restrictions, permits dependable valuation performance assisting application states wherever drugs required, such food protection, appropriate good-packaged foods, dietary supplements, others. Because new exhaustive analysis ligands, it become separate field research chemistry. investigation will respected providing foundation properties future tests building high-quality antioxidative

Language: Английский

Citations

55

Innovation of some novel complexes based on 1‐(4‐nitrophenyl)‐1H‐1,2,3‐triazol‐4‐yl)methanol ligand: Synthesis, structural elucidation DFT calculation and pharmaceutical studies DOI
Hessah A. AL-Abdulkarim, Hamza A. Qasem, Mohamed Reda Aouad

et al.

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(6)

Published: April 25, 2024

Novel divalent chelates of Co (II), Cu Zn (II) and Ni were prepared described the form [M (NTM)(CH 3 COO) 2 ] where NTM = [1‐(4‐nitrophenyl)‐1H‐1,2,3‐triazol‐4‐yl)methanol ligand. Elemental analyses, infrared red, 1 H 13 CNMR, electronic, magnetic susceptibility, conductivity measurements X‐ray diffraction studies used to assess our metal complexes. Moreover, stability stoichiometry novel examined through job's method in solutions. Correlation all spectroscopic techniques states that acts as a bi‐dentate NO ligand afford octahedral complex geometry for investigated chelates. Thermodynamic kinetics factors various thermal degradation phases calculated. B3LYP/LANL2DZ/6‐311 g(d,p) theoretical study has been applied estimating MEP quantum chemical reactivity descriptors studied molecules. UV–Vis absorption spectra molecules are predicted via time‐dependent DFT (TD‐DFT) calculations. In addition, MOE‐ docking was tested on two different proteins, receptor (3HB5) breast cancer mutant oxidoreductase well Glucosamine‐6‐phosphate synthase with glucosamine‐6‐ phosphate (2VF5) E.coli COVID‐19 protease. The results recommended (NTMCo), (NTMNi), (NTMCu) (NTMZn) complexes showed highest inhibitory activity compared other ligands antimicrobial candidates. Furthermore, in‐vitro anti‐bacterial, anti‐fungal, cytotoxic anti‐oxidant performances selected its studied. All presented superiority, proceeding free organic ineffective management, definitely NTMCu complex.

Language: Английский

Citations

42

Design, preparation, physicochemical characterization, structural conformational, biological evaluation, and DNA interaction for some new benzimidazole complexes DOI
Ahmed M. Abu‐Dief, Rafat M. El‐Khatib, Tarek El‐Dabea

et al.

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(3)

Published: Jan. 8, 2024

New Cu (II), VO Ag(I), and Pd (II)‐[BIP = 4,6‐dimethyl‐N‐(octahydro‐2H‐benzimidazol‐2‐ylidene)pyrimidin‐2‐amine] chelates have been synthesized by the reaction of BIP ligand resulting from condensation benzimidazole guanidine as well acetylacetone with tested metal salts. The suggested structures prepared compounds investigated spectroscopically through (FT‐IR, NMR, Mass spectra, UV–Vis spectra), CHN analyses, conductivity, pH stability asmagnetic moment measurements. TGA studies also studied to govern thermal behavior, stability, decomposition chelates. Structural study exposed their chemical transformation chelation metals. predicted a hexa‐coordinated geometry for chelates, whereas tetra‐coordinated Ag DFT/B3LYP theoretical method was applied obtain optimized geometry, molecular electrostatic potential (MEP) surface, HOMO‐LUMO analysis compounds. For estimation in vitro study, all screened biochemical features, including antioxidant, antimicrobial performances, cytotoxicity. antioxidant performance molecules has DPPH displayed close against standard drugs. cytotoxic estimated various cancer cell lines: (Hep‐G2, HCT‐116, MCF‐7) using MTT calculated viability corresponding human cell. DNA binding capability evaluated absorption spectroscopic, viscosity estimation, gel electrophoresis. outcomes good tendency constant 1.01 × 10 4 1.99 M −1 order BIPCu> BIPVO > BIPPd BIPAg, respectively. Finally, docking simulation results indicated that complexes were located intercalation site confirmed experimental findings.

Language: Английский

Citations

37

Synthesize, structural inspection, stoichiometry in solution and DFT calculation of some novel mixed ligand complexes: DNA binding, biomedical applications and molecular docking approach DOI
Ahmed M. Abu‐Dief, Tarek El‐Dabea, Rafat M. El‐Khatib

et al.

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 399, P. 124422 - 124422

Published: March 11, 2024

Language: Английский

Citations

37

Fabrication, physicochemical characterization and theoretical studies of some new mixed ligands complexes based on N-(1H-benzimidazol-2-yl)-guanidine and 1, 10-phenanthroline: DNA interaction, biological applications and molecular docking approach DOI
Ahmed M. Abu‐Dief, Tarek El‐Dabea, Rafat M. El‐Khatib

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1310, P. 138328 - 138328

Published: April 17, 2024

Language: Английский

Citations

37

Development of tripodal imine metal chelates: Synthesis, physicochemical inspection, theoretical studies and biomedical evaluation DOI
Hamza A. Qasem, Fatma N. Sayed, Mehran Feizi‐Dehnayebi

et al.

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: 162, P. 112248 - 112248

Published: Feb. 28, 2024

Language: Английский

Citations

33