New mononuclear Fe(III), Co(II), Ni(II), Cu(II), and Zn(II) complexes incorporating 4‐{[(2 hydroxyphenyl)imino]methyl}phenyl‐4‐methylbenzenesulfonate (HL): Synthesis, characterization, theoretical, anti‐inflammatory, and molecular docking investigation

Abstract

Herein, new Fe(III), Co(II), Ni(II), Cu(II), and Zn(II) complexes incorporating 4-{[(2-hydroxyphenyl)imino]methyl}phenyl 4-methylbenzenesulfonate Schiffbase ligand (HL) were designed, synthesized, and characterized. The structure of the new compounds was elucidated based on spectroscopic techniques (nuclear magnetic resonance [NMR], ultraviolet-visible [UV-vis], infrared [IR], mass), magnetic, conductivity, thermal analysis (thermogravimetric analysis [TGA], differential thermal analysis [DTA]) measurements, in addition to complex stoichiometry determination using molar ratio and Job's methods. The new complexes showed an interesting structural variation: square-planar (in the case of NiL), tetrahedral (in the case of CuL), and octahedral (in the case of FeL 2 , CoL 2 , and ZnL 2 ). Furthermore, density functional theory (DFT) calculations were performed to obtain deep insights into the structural features, orbital interactions, and electronic chemical descriptors evaluation.Moreover, the anti-inflammatory behavior of the titled compounds was in vitro investigated. Interestingly, the ZnL 2 complex showed the highest activity, whereas the CuL complex showed the lowest activity compared with the other compounds. In order to ascertain the bioactivity of the present compounds, their efficacy was compared with previously reported compounds showing high activity. The anti-inflammatory activity was supported by molecular docking analysis against cyclooxygenase-2 (COX-2) enzyme (PDB ID: 5IKT), which confirms the bioactivity behavior. The obtained results indicated that the titled compounds could be promising anti-inflammatory candidates.

Synthesis, DFT, Biological and Molecular Docking Analysis of Novel Manganese(II), Iron(III), Cobalt(II), Nickel(II), and Copper(II) Chelate Complexes Ligated by 1-(4-Nitrophenylazo)-2-naphthol

“…magnetic moment of the CoL complex at room temperature was assigned to the d 7 low spin (t 2g 6 e g 1 ) electron configuration. Then the CoL complex would have an octahedral shape [ 21 ], Table 1 .…”

“…With the use of the 6-311 (d, p) and LANL2DZ basis sets in conjunction with the hybrid correlation functional (B3LYP) [ 39 , 40 ], for the ligand and its complexes, respectively, geometry optimizations of the subject ligand and its complexes were performed [ 1 , 2 , 3 , 4 ]. Quantum chemical properties were determined by using the values of the lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) energies of the compounds in question, as follows: chemical potential (µ = −χ), electronegativity (χ = (IP + EA)/2), energy gap (ΔE = E LOMO − E HOMO ), chemical hardness (η = (IP − EA)/2), nucleophilicity index (N = 1/ω), softness (σ = ½ η), maximum electronic charge (ΔN max = −μ/η), and electrophilicity index (ω = µ 2 /2 η) where EA and IP, are electron affinity (EA = −E LUMO ) and ionization potential (IP = −E HOMO ) [ 21 , 22 , 28 , 31 ].…”

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

“…The biological activity of the understudied compounds was in vitro screened as antimicrobial and antiinflammatory candidates. The detailed experimental procedures [8,31,32] were explained in supporting information: Part (III).…”

“…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.…”

Synthesis, antimicrobial activity, and molecular docking studies of new fused pyrimidinethiones

“…Molecular docking investigation was performed in order to identify the binding interactions of titled molecules and their orientations within the active site of the target protein. In this study, molecular docking was performed on E. coli FabH-CoA complex (PDB ID: 1HNJ) using MOE [26][27][28]. FabH is involved in the biosynthesis of fatty acids and considered the targeted receptor for knowing the molecules' potential as antimicrobial candidates [29,30].…”