Design, Synthesis, Spectroscopic Studies, DFT, TD-DFT/PCM Calculations, and Molecular Docking Studies on the anti-SARS and anti-COVID-19 Activities of Novel Benzidine Bis Azo 1-(2-Hydroxy-3-Naphthoic Acid) Complexes with Some Transition Metal Ions DOI
Nora S. Abdel‐Kader, Samir A. Abdel‐Latif, Aida L. El‐Ansary

et al.

Polycyclic aromatic compounds, Journal Year: 2023, Volume and Issue: 44(6), P. 3601 - 3632

Published: July 21, 2023

Novel benzidine bis azo (BBA) complexes with Fe(III), Co(III), Ni(II), Cu(II), and Zn(II) were created analyzed using a variety of analytical methods. The B3LYP/6-311G(d,p) LANL2DZ basis sets used in quantum chemical simulations the DFT approach to analyze structures BBA its complexes. compounds' strong NLO properties can be easily polarized, as indicated by narrow HOMO-LUMO energy gap. polarizability hyperpolarizabilities chelates indicate that they are good candidates for materials. electronic spectra computed polarizable continuous solvation method PCM, TD-DFT/PCM. Additionally, infrared obtained compared anticipated harmonic vibrations dye ligand Utilizing molecular docking virtual screening technologies, binding studies human coronavirus Nl63 nucleocapsid protein (PDB ID: 5epw) SARS-CoV spike 5wrg) anticipated. results demonstrated promising binding. outcomes efficiency COVID-19 SARS virus inhibitors. Zn was shown only metal connected 5epw-Viral protein.

Language: Английский

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
Design, Synthesis, Spectroscopic Inspection, DFT and Molecular Docking Study of Metal Chelates Incorporating Azo Dye Ligand for Biological Evaluation DOI Open Access

Mohamed Ali Ibrahim Al-Gaber,

Hany M. Abd El‐Lateef, Mai M. Khalaf

et al.

Materials, Journal Year: 2023, Volume and Issue: 16(3), P. 897 - 897

Published: Jan. 17, 2023

A new heterocyclic azo dye ligand (L) was synthesized by the combination of 4-amino antipyrine with 4-aminophenol. The Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II), and Cd(II) complexes were in excellent yields. metal chelate structures elucidated using elemental analyses, FT-IR, 1H-NMR, mass, magnetic moment, diffused reflectance spectral thermal analysis (TG-DTG), molar conductivity measurement. According to FT-IR study, exhibited neutral tri-dentate behavior, binding ions N, carbonyl O, protonated phenolic OH. 1H-NMR study Zn(II) complex supported coordination zo without proton displacement Diffused moment studies revealed octahedral geometry complexes, as well their good electrolytic nature, excepting which nonelectrolytes, deduced from study. theoretical calculations optimized HOMO-LUMO energies, geometrical parameters, electronic spectra, natural atomic charges, 3D-plots MEP, vibrational wavenumbers computed LANL2DZ 6-311G (d, p) basis sets density functional theory (DFT) approach B3LYP DFT TD-DFT methods. have been assayed for antimicrobial activity compared standard drugs. Most manifested against various microbial strains. molecular docking investigation also performed, acquire more information about mode energy its Escherichia coli receptor docking. Altogether, newly created showed positive antibacterial effects are worth future

Language: Английский

Citations

58
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

35
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
Hydrazide-hydrazone/hydrazone as enabling linkers in anti-cancer drug discovery: A comprehensive review DOI

Solai Murugappan,

Sowmya Dastari,

Kalyani Jungare

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1307, P. 138012 - 138012

Published: March 11, 2024

Language: Английский

Citations

30
Design, synthesize, physicochemical characterization, nonlinear optical properties structural elucidation, biomedical studies, and DNA interaction of some new mixed ligand complexes incorporating 4,6‐dimethylpyrimidine derivative and imidazole ligand DOI
Ahmed M. Abu‐Dief, Rafat M. El‐Khatib,

Tarek El‐Dabea

et al.

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

Published: April 7, 2024

This study was planned to prepare new mixed ligand chelates derived from N‐(4,6‐dimethylpyrimidin‐2‐yl)‐3a,4,5,6,7,7a‐hexahydro‐1H‐benzimidazol‐2‐amine (BIP), and imidazole (I). They identified through CHN study, spectroscopic (NMR, FT‐IR, UV–Vis), conductivity, magnetic susceptibility, mass analysis, thermal analysis. Correlation between all results exposed that the BIP performed as a bi‐dentate NN donation locations, where co‐ligand shows N–H monodentate. The optimization for studied led formation of distorted octahedral geometry BIPICu BIPIVO chelates, (tetrahedral square planar) BIPIAg BIPIPd respectively, around metal salt. B3LYP level, B3LYP/6‐311G** level free ligand, B3LYP/6–311G**‐LANL2DZ functional solid were used in density theory (DFT) calculations. findings showed DFT calculations produce conclusions are consistent with those experiments. resulting compounds' nonlinear optical properties examined by calculating hyperpolarizability ( β ) molecular polarizability α parameters, which gave rise several unexpected synthesized compounds. Using agar well diffusion method, antimicrobial activity produced compounds experimentally confirmed against subset G+ G− bacteria. To ascertain how these substances attach targeted protein binding sites, docking mechanism microbially resistant their suppressed microbial pocket receptors investigated. Also, DNA estimated structures tested electronic absorption spectrum, viscosity estimation, gel electrophoresis. Data proposed link using an intercalation, electrostatic, covalent mechanism. Moreover, antioxidant performance governed radical scavenging techniques vitro. In addition, MTT assay has been worked out explore vitro cytotoxic impending. All assumed antimicrobial, antitumor, performances cause them suggest drugs.

Language: Английский

Citations

22
Promising organoselenium corrosion inhibitors for C1018-steel in hydrochloric acid environments DOI
Saad Shaaban, K. Shalabi, Tarek A. Yousef

et al.

Journal of the Taiwan Institute of Chemical Engineers, Journal Year: 2024, Volume and Issue: 165, P. 105766 - 105766

Published: Sept. 14, 2024

Language: Английский

Citations

19