Electrochemical behavior of two dyes as corrosion inhibitors for carbon steel in acid medium and studying their biological activities by practical and theoretical aspects

Metal (II) complexes of Cu (II) (1), and Ni (II) (2) with Schiff base derived from 4‐amino‐antipyrine were synthesized. These complexes were fully characterized by FTIR, and UV–Vis spectroscopies, crystallography, and cyclic voltammetry. Crystal structures of these two complexes were mononuclear. Furthermore, complex Cu (II) (1), of [CuII(H2L1)(NO3)] composition, is 4‐coordinated in a square‐planar environment. Complex Ni (II) (2) is six‐coordinated in an octahedral geometry and can be described as [NiII (H2L2)2]; this crystal structure additionally contains solvent—DMSO molecule. The experimental structural models are interpreted by Hirshfeld surface analysis, density functional theory calculations, Molecular Electrostatic Potential, and the atoms in molecules method. Density functional theory calculations support all experimental results, as well as predict the correct structure of complexes. In addition, the types of interactions in the structure of the complexes were identified by Hirshfeld surface analysis, and molecular electrostatic potential was used to confirm the formation of these interactions, and the results of these studies are consistent. Then the theory of atom in molecule was performed, which predicts the type of interaction of the ligand metal non‐covalently with ionic nature. To determine the mechanism of adsorption of complexes on chitosan, a Monte Carlo adsorption locator was utilized. The adsorption process of complex [CuII (H2L1)NO3]and [NiII(H2L2)2(C2H6SO)] in the aqueous phase on CS was calculated by Monte Carlo adsorption locator. The results showed complex [NiII(H2L2)2(C2H6SO)] had a high binding efficiency on CS compared with complex [CuII (H2L1)NO3]. Moreover, the anticancer effects of ligands and complexes toward MTT assay against SW480 cancer cell lines were investigated. The biological activity results illustrate that the ligands and complexes have anticancer activity. Molecular docking studies were also carried out for both complexes to find their binding affinity with protein B‐cell lymphorna (BCL‐2, PDB ID: 4LXD).

Section: Resultsmentioning

confidence: 99%

Section: Results From Molecular Docking Studiesmentioning

confidence: 99%

Synthesis, characterization, spectral studies two new transition metal complexes derived from pyrazolone by theoretical studies, and investigate anti‐proliferative activity

Parvarinezhad

Salehi

Malekshah

et al. 2022

Section: Resultsmentioning

confidence: 99%

“…Schiff base compounds are a very important class of chemical compounds receiving attention in scientific research, especially heterocyclic compounds and their transition metal complexes, because of their excellent thermal and antimicrobial activity in applications. [76][77][78] Antimicrobial activity of Schiff base ligand and its metal complexes (1)-( 5) were tested against S. aureus and B. cereus as Gram-positive bacteria and K. pneumoniae, E. coli, and Pseudomonas sp. as Gramnegative bacteria as well as antifungal activities were determined against F. oxysporum, A. niger, and C. albicansa, and the results are listed in Tables 12 and 13.…”

Section: Nuclease Cleavage Activitymentioning

confidence: 99%

Synthesis, characterization, molecular docking, biological activity, and DNA cleavage studies of Cu(II), Co(II), Ni(II), Mn(II), and Cd(II) Schiff base complexes

El‐Sonbati

Diab

El-Sayed

et al. 2022

Metal complexes of Schiff base ligand 4-((Z)-(4-nitrophenylimino)methyl)benzene-1,3-diol (H 2 L) derived from condensation of 2,4-dihydroxybenzaldehyde and p-nitroaniline were synthesized and characterized by elemental analysis, IR, 1 H NMR spectra, magnetic moment, molar conductance, and ultraviolet (UV)-Visible and thermal analysis. The complexes were proposed to have the formula [M (HL)(OAc) 2 ] where M = Cu (II), Co(II), Ni(II), Mn(II), and Cd(II). The Fourier transform infrared (FT-IR) spectra showed that ligand is coordinated to the metal ions in bidentate manner with donor sites of the azomethine-N, phenolic-OH. The synthesized Schiff base ligand and its metal complexes (1)-( 5) were screened for their antibacterial activity. Antifungal activities were determined against Fusarium oxysporum, Aspergillus niger, and Candida albicans. Complex (5) showed a high potential cytotoxic activity against growth human lung cancer tumor cell lines. The DNA cleavage properties of the ligand and its complexes have been investigated by gel electrophoresis whose results showed that the Cu(II) complex has a significant oxidative cleavage among other complexes. Addition of H 2 O 2 to the cleavage reaction enhanced the complete DNA degradation for Cu(II) and Co(II) complexes and DNA cleavage for Mn(II) complex. Molecular docking study between the ligand and the receptors (Escherichia coli [3t88], Staphylococcus aureus [3q8u],prostate cancer [2q7l Hormone], breast cancer [1jnx Gene regulation], lung cancer [1x2j], and colon cancer [2hq6]) was carried out, and it was found that the ligand is an efficient compound for all these receptors.

“…The calculations of molecular docking were carried out on receptors of the transferase crystal structure of [25][26][27][28] The MMFF94 force field was used for energy minimization of molecules using Docking Server. [28][29][30] 2.5 | Bacterial culturing and DNA extraction E. coli TOP10 bacteria containing pET-17 plasmid 3.3 kb (Novagen) was cultured overnight on nutrient broth medium (3 g/l beef extract, 5 ml peptone, 5 g/l NaCl, 5 g/l glucose, pH 7.3). Plasmid DNA was extracted according to standard molecular biology methods.…”

Section: Molecular Docking Analysismentioning

confidence: 99%

Synthesis, characterization, molecular docking, DNA cleavage properties, and antimicrobial activity studies of mixed ligand complexes

El‐Sonbati

Diab

El-Sayed

et al. 2022

Cu (II), Ni (II), Co (II), and Mn (II) acetato in addition to Cu (II) chloro and nitrato mixed ligand complexes of 4-([quinolin-2-yl]methyleneamino)-1,-2-dihydro-2,3-dimethyl-1-phenylpyrazol-5-one (L), as a primary ligand and 2,4-dihydroxy benzaldehyde (H 2 L), as a secondary ligand have been isolated. The structural features and geometrical arrangements of the synthesized mixed ligand complexes were identified by elemental analysis, Fourier transform infrared spectroscopy (FT-IR), conductivity measurements, UV-Vis spectra, magnetic moment measurements, X-ray diffraction, and electron spin resonance (ESR) spectral and thermogravimetric techniques studies of the mixed ligand complexes confirming the molar ratio 1:1:1 (primary ligand: M: secondary ligand) for Cu (II), Co (II), Mn (II), and UO 2 (II) chelates. The spectral techniques also confirmed the metal chelates have the formulae (Cu[H 2 L][L][X] 2 ), where X = Cl À (1); NO 3 À (2); and (M[L][HL][OAc])YH 2 O, where M = Cu (II) (3), Co (II) (4); Y = 1, Mn (II) (5); Y = 1 and UO 2 (II) (6); Y = 2. The kinetic and thermodynamics parameters of the mixed ligand complexes at different decomposition steps were calculated using Coast-Redfern and Horowiz-Metzger methods. Also, the antimicrobial activities of ligands and their mixed ligand complexes were screened by Disc Diffusion method. It was found that all mixed ligand complexes (1-6) have high antibacterial activity against Klebsiella pneumoniae than penicillin G. By studying the molecular docking between the quinoline-2-carbaldehyde, the ligand and the receptors (Escherichia coli (PDB code: 3t88), Staphylococcus aureus (PDB code: 3q8u),lung cancer (PDB code: 1x2j), and colon cancer (PDB code: 2hq6)), it was found that the ligand is efficient compound for all the receptors than the quinoline-2-carbaldehyde. The DNA cleavage properties of the two ligands and their complexes have been investigated by gel electrophoresis and the results showed that complex (1) without H 2 O 2 and complex (6) with H 2 O 2 exhibited a significant partial oxidative cleavage among other complexes.