Synthesis of Cu-Porphyrazines by Annulated Diazepine Rings with Electrochemical, Conductance Activities and Computational Studies

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In this study, we elucidate the structure and molecular properties of triazole‐thiol derivative (HL) which is confirmed via B3LYP/6‐31G(d) for DFT and HF basis set. Triazole‐thiol (HL) was conjugated with several metal ions to afford stable metal complexes. Consequently, confirmed via intensive physicochemical analysis including FT‐IR spectra, elemental analysis, electronic, 1H‐NMR, TGA, and DTA. The explanation of the thermal cracking of these metal complexes has been estimated. The FT‐IR of these complexes indicated the presence of triazole‐thiol ligand (HL) as chelated coordinated through the N atom of amino group and S atom of SH moiety. Furthermore, Fe(III) complex and Ni(II) adopt octahedral stereochemistry, while the Cu(II) complex is trigonal bipyramidal, and Cd(II) complex is square planar. Thermal investigation maintained the chemical formulation of these metal complexes and exhibited that they decompose in many stages dependent on the kind of ligand and geometry of complexes. Moreover, the HL and metal complexes were exhibited antimicrobial evaluation against bacterial and fungal strains and showed higher activity comparable HL. Additionally, the theoretical docking stimulation of the ligand HL and metal complexes with different proteins showed different in energy affinity with shortage bond length with metal complexes and confirmed the experimental biological results. Eventually, the electrochemical features were explored utilizing cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS).

Section: Introductionmentioning

confidence: 87%

“…CV and EIS studies were evaluated by screen‐printed electrode (SPE) using Palmsns 4 apparatus. [ 21 ]…”

Section: Methodsmentioning

confidence: 99%

“…The detection procedure was performed by CV and EIS in 5 mM [Fe(CN) 6 ] 3−/4− + 0.1 M KCl and PBS buffer (pH = 7.4) + 0.1 M KCl. [ 21,23 ]…”

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Synthesis, characterization, thermal studies, electrochemical behavior, antimicrobial, docking studies, and computational simulation of triazole‐thiol metal complexes

Fahim

Magar

Ayoub

2022

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“…[27] The MOE software ran all of the compounds, which were then observed by the Discovery Studio Client (Version 4.2). [28] For each protein, nine different docking imitations were done using defaulting limitations. The validations are determined by considering total statistics, E conformation, and specific amino acids in each protein's binding pocket.…”

Section: Molecular Docking Studiesmentioning

confidence: 99%

Synthesis, anti‐proliferative activities, docking studies, and computational calculations of novel isonicotinic mixed complexes

Fahim¹,

Magar

Mahmoud

2022

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In this investigation, we studied the mixing of two ligands, isonicotinohydrazide (L1) and 3‐hydroxyisonicotinic acid (L2), with different metal ions to afford the corresponding stable metal complexes. Consequently, intensive physico‐chemical analysis including elemental analysis, UV–visible, Fourier transform infrared (FT‐IR), thermogravimetric analysis (TGA), mass, 1H nuclear magnetic resonance (NMR), X‐ray diffraction (XRD), magnetic, and molar conductance measurements has been performed. The thermal stability of all complexes was determined using TGA, and the kinetic parameters were obtained using the Coats–Redfern method. Both the degree of crystallinity and the unit cell of all complexes were determined utilizing XRD studies. Furthermore, these metal complexes exhibited excellent anti‐proliferative activity against human breast cancer (MCF‐7) and human liver cancer (HepG2) cell lines against the doxorubicin drug. The Co(II) complex outperformed all other metal complexes in terms of activity, which was confirmed by molecular docking stimulation via the binding energy with amino acids in a structural complex of Kaposi's sarcoma‐associated herpesvirus (KSHV) thymidylate synthase (PDBID:5H38) and the ternary complex of KRIT1 bound to both the Rap1 GTPase and the Heart of Glass (HEG1) cytoplasmic tail (PDBID:4hdq) and shortage. Moreover, these metal complexes were optimized via theoretical investigation through a density functional theory (DFT)/B3LYP/LANL2DZ basis set to confirm the stability of these metals theoretically and detect frontier molecular orbitals (FMO), electrostatic potential (ESP), energy gap, and physical computational calculations. Eventually, the electrochemical features were explored using cyclic voltammetry (CV) and electrochemical impedance spectra (EIS).

Spectroscopic studies, DFT calculations, cytotoxicity activity, and docking stimulation of novel metal complexes of Schiff base ligand of isonicotinohydrazide derivative

Mahmoud

Elsayed

Aboelnaga

et al. 2022

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In this elucidation, the reactivity of isonicotinohydrazide derivative (3)(L) was reacted with the nitrate salts of Cr(III), Fe(III), Co(II), Ni(II), Cu(II), and Zn(II) to afford the corresponding stable metal coordination compounds. The synthesized metal coordination compounds were confirmed through physicochemical and analytical analysis such as elemental analysis, UV‐Visible, FT‐IR, TGA, Mass, 1H NMR, XRD, magnetic, and molar conductance analysis. All complexes exhibit distorted octahedral geometry except Zn(II) complex which has a distorted tetrahedral arrangement. Both the thermal stability and the kinetic parameter for all complexes were elucidated via TGA analysis and Coats‐Redfern method. XRD study suggested that the complexes have a partially amorphous structure which was further confirmed by calculating the crystallinity index. Moreover, the synthesized metal complexes exhibited excellent cytotoxicity activity contra lung cancer cells (A549) and liver cancer cells (HepG2) using neutral red uptake assay. The complexes of Fe(III), Ni(II), and Zn(II) showed higher cytotoxic effect than doxorubicin against A549 and HepG2 cells for 24 h incubation. Furthermore, the Cr(III), Co(II), Zn(II), and Cu(II) coordination compounds showed more inhibitory influence when treated with A549 and HepG2 cells for 48 h incubation. The biological studies of these complexes were confirmed through molecular docking studies with different proteins such as (PDB ID: 2ITO) and (PDB ID: 5H38) and showed low binding energy and shortage bond length with different amino acids. Also, computational calculations of all metal complexes were carried out utilizing DFT/B3LYP/LANL2DZ basis set to detect the FMO, ESP, MEP, and physical descriptor's of them and confirms their reactivity.