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

Abstract

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.

Synthesis, biological evaluation and molecular docking of new triphenylamine-linked pyridine, thiazole and pyrazole analogues as anticancer agents

“…As EGFR is considered as an epidermal growth factor receptor, the crystal structure of the protein (PDB Code-2ITO) is recommended for EGFR and specific for A-549 (lung cell line). Also, crystal structure of EGFR kinase domain G719S mutation in complex with Iressa (PDB ID: 2ITO) [ 30 , 31 ]. As well as, the protein structure file (PDB ID: 2A4L) which is related to the breast cancer cell line was downloaded from a protein data bank [ 7 ].…”

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

“…characteristic of the high spin complexes. [ 3 ] For the Co( II ) coordination compound, three bands appeared at 11,561 cm −1 , 16,367 cm −1 , and 19,646 cm −1 as a result of 4 T 1g → 4 T 2g , 4 T 1g → 4 A 2g , and 4 T 1g → 4 T 1g (P) transitions, respectively, indicating an octahedral arrangement. The magnetic moment value of 5.1 B.M.…”

“…characteristic of the high spin complexes. [3] For the Co(II) coordination compound, three bands appeared at 11,561 cm À1 , 16,367 cm À1 , and 19,646 cm À1 as a result of 4 T 1g ! 4 T 2g , 4 T 1g !…”

“…The coordination chemistry of complexes takes the attention of most scientists due to their activities, [1,2] and there are two approaches in this field: molecular self-assembly, which uses polydentate ligands and shows excellent binding molecular sites and reacts easily with metals, which is more preferred in coordination geometries. [3,4] Second, a serendipitous approach revealed that a variety of ligands are coupled with metal ions under accurately regulated conditions, and the metals exhibited more flexible coordination geometries. [5,6] The serendipitous method is especially fruitful and has given rise to polymetallic compounds and clusters with exciting characteristics.…”

New Benzimidazole‐Based Fe (III) and Cr (III) Complexes: Characterization, Bioactivity Screening, and Theoretical Implementations Using DFT and Molecular Docking Analysis

“…Because of their broad range of biological applications including antioxidant, anticancer, anti-inflammatory, antimicrobial, and antitumor activity, metal complexes have gained a lot of attention. [1][2][3][4][5][6][7][8] Multidrug resistance is now a growing problem among many bacterial types. [9] Additionally, some bacteria/fungi are showing resistance to different antibacterial/antifungal medications.…”