Performance efficiency of MIPOH polymers as organic filler on cellulose pulp waste to form cellulosic paper sheets with biological evaluation and computational studies

Ayoub

2022

Self Cite

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: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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

Fahim

Ayoub

2022

Self Cite

“…It was done by dissolving metal complexes in HNO 3 and diluting them in distilled water. [ 21 ] The UV–Vis spectrophotometer instrument for electronic spectral angstrom was investigated for samples at regions 200–1100 nm. A Shimadzu 8400 spectrophotometer was used to record infrared (IR) spectra on KBr discs in the range 4000–400 cm −1 .…”

Section: Methodsmentioning

confidence: 99%

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

Fahim¹,

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).

“…The inoculated tubes were incubated at 37 C for 24 h. Complex solutions and reference drugs were controlled by dissolving 0.5 g of the complex in 10 mL of DMF. [37][38][39][40]…”

Section: Antimicrobial Activitiesmentioning

confidence: 99%

Synthesis, antimicrobial, antitumor activity, docking simulation, theoretical studies, and electrochemical analysis of novel Cd(II), Co(II), Cu(II), and Fe(III) complexes containing barbituric moiety

Fahim

Mahmoud

2023

Self Cite

The combining of two ligands, barbituric acid (HL 1 ) and thiobarbituric acid (HL 2 ), to produce novel metal complexes with different metal chlorides (Cd (II), Co(II), Cu(II), and Fe(III) chlorides) in a ratio of 1:1:1 was studied. Furthermore, the obtained mixed complexes were confirmed through different analyses, such as elemental analysis and spectral analysis investigations. Moreover, TGA analysis was utilized to study the thermal stability, whereas all kinetic parameters were derived using the Coats-Redfern approach. Additionally, the crystallinity of these metals was analyzed through an XRD pattern with different potentials. The investigated complexes demonstrated excellent antimicrobial and antitumor activity against the A549 and Caco2 cell lines, with Co(II) and Cu(II) complexes demonstrating superior activity over other complexes, as confirmed by docking analysis with various proteins such as PDBID:3t88, PDBID:2wje, PDBID:4ynt, PDBID:1tgh, PDBID:2ito, and PDBID:1nun. In addition, the optimization of ligands and complexes on a DFT/B3LYP/LANL2DZ basis is used to assess their stability and determine physical descriptors, frontier molecular orbitals (FMOs), electrostatic potentials (ESPs), and molecular electostatic potentials (MEPs). Furthermore, the electrochemical characterization and electrocatalytic properties of metal complexes have been evaluated by using cyclic voltammetry and electrochemical impedance spectroscopy electrochemical analyses.