Antimicrobial activities of cadmium (II) and nickel (II) complexes containing pyridine ring: Investigation of crystallographic, spectroscopic, Hirshfeld surface analysis, and TD/DFT calculations

A new N2O2‐tetradentate Schiff base ligand entitled as N,N′‐((ethane‐1,2‐diybis [oxy])bis (ethan‐2,1‐diyl))bis(3‐(4‐methoxyphenyl)prop‐2‐en‐1‐imine was prepared by direct reaction between 3‐(4‐methoxyphenyl)‐2‐propenal and 1,8‐diamino‐3,6‐dioxaoctane. After characterization of the ligand, some novel cadmium coordination compounds formulated as CdLX2 (X: Cl−, Br−, I−, N3−, SCN−and NO3−) were synthesized and characterized by physical and spectral techniques. Typically crystal structure of cadmium nitrate coordination compound was determined suggesting crystallization in monoclinic system (with space group of I2/a) and a coordination geometry of square anti‐prism around the Cd (II) ion. Moreover, CdLBr2 and CdLI2 compounds were prepared in nanostructured dimensions by sonochemical method confirmed by SEM, EDX, and XRD techniques. In continuation, thermal behavior investigation of the compounds including thermal stabilities, thermal decomposition steps, and thermo‐kinetic parameters was performed based on Coats‐Redfern equations from room temperature to 900 °C. Furthermore, all the compounds were subjected to bioassay against two Gram‐positive bacteria of Staphylococcus aureus and Bacillus subtilis, two Gram‐negative bacteria of Pseudomonas aeruginosa and Escherichia coli, and two fungal strains of Aspergillus oryzae and Candida albicans. The results showed that all the synthesized compounds act well as antimicrobial agents. DNA cleavage power of the materials was also evaluated using extracted DNA from E. coli bacterium. The cytotoxic activities of some compounds were investigated against the prostate cancer cell lines (PC3) and human umbilical vein endothelial cells (HUVEC) (as normal cells) by MTT assay and nitric oxide level evaluation method as compared with cis‐platin confirming anti‐cancer effects of them. Finally, the antioxidant properties of the N2O2‐ligand and its cadmium coordination compounds were examined by DPPH and FRAP methods suggesting all the compounds have good antioxidant activity as compared with standard samples.

Section: Resultsmentioning

confidence: 99%

Section: Hirshfeld Surface (Hs) Analysismentioning

confidence: 99%

Novel cadmium (II) N₂O₂‐Schiff base compounds: X‐ray crystal structure, Hirshfeld surface study, thermal behavior, antimicrobial, DNA cleavage power, antioxidant, and cytotoxicity activity

Malekhoseini

Montazerozohori

Naghiha

et al. 2023

“…The purpose of the analysis was to emphasize specific characters of d norm mapped HS of both complexes, as well as to quantify and explore the different interactions in contact contributions to the HS. [ 67 ] The Hirshfeld surfaces mapped with the d norm , shape index and curvedness properties are presented in Figure 15 and the percentage particular contributions of various contacts (C⋯H, H⋯H, O⋯H, and S⋯H) to the HSs of those complexes are summarized in Figure 16. The dark red regions showed an obvious H‐bonding contacts and negative d norm surface.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, spectroscopic studies, and single‐crystal structures of two 3‐D supramolecular zinc(II) and nickel(II) complexes containing thiazole ring: Antimicrobial assays, time‐dependent density functional theory calculations, and Hirshfeld surface analysis

Chai

2022

Self Cite

Two novel complexes [Zn(L)2·(NO3)2] (1) and [Ni(L)2·2H2O]·2CH3OH·(NO3)2 (2) (L = 2‐(2‐thiazolyl)‐4‐methyl‐1,2‐dihydroquinazoline‐N3‐oxide) were synthesized successfully and characterized by elemental analysis, as well as various spectroscopic techniques. Specifically, the photoluminescence behavior of complex 1 was explored in different solvents. The structural characterization of both complexes has been determined single‐crystal X‐ray diffraction. It revealed that the metals in 1 and 2 are chelated by two L ligands in centro‐symmetrically fashion and the complexes are counterbalanced by nitrate ions which act as coordinating species in 1, while two water molecules complete the Ni coordination sphere in 2. In the crystal structures, the adjacent molecules of complex 1 disclosed a ladder‐like 2‐D network and 3‐D supramolecular self‐assembly. Simultaneously, an infinite 1‐D chain, 2‐D layered skeleton, and even meter‐shaped 3‐D network of 2 was governed by molecular interactions (H–bonds, C–H⋯π). Most strikingly, the research of antibacterial activity proved that two complexes had good activity against two standard bacteria strains. To ascertain deeply the optimum geometric configurations and detect the frontier molecular orbital energy gaps, density functional theory (DFT) calculations were also investigated. Additionally, analyses of Hirshfeld surfaces (HS) and electrostatic potential (ESP) were also performed to quantify the presence of diverse noncovalent interactions.

“…α-LUMO + 1 transitions, respectively, as well as the corresponding peaks theoretically obtained at 375.52 and 242.61 nm. [19] Complex 2 had two main electron transitions at 225 and 366 nm in TD-DFT analysis. The simulated broad peak was located at 370.23 nm, and experimental peak at 366 nm was originated at π (L) !…”

Section: Uv-vis Absorption Spectra and Td-dft Calculationsmentioning

confidence: 99%

Two mono‐ and dinuclear Bi(III) complexes combined with crystallographic, spectroscopic, and antibacterial activities, MEP/HSA, and TD/DFT calculations

Chai

Zhang

2022

Self Cite

Two mono‐ and dinuclear Bi(III) complexes, [Bi(L)2(NO3)2]·NO3 (1) and [Bi2(L)2Cl8] (2) (L = (2‐(2‐pyridyl)‐4‐methyl‐1,2‐dihydroquinazoline‐N3‐oxide), were obtained via complexation of L with Bi(III) nitrate pentahydrate and Bi(III) chloride. L and both complexes were characterized by elemental analyses and spectroscopic methods including FT‐IR, UV–Vis, and fluorescence spectroscopy. Specifically, it clearly manifested that both complexes had good fluorescence emission and showed different fluorescence behaviors in diverse solvents. Both Bi(III) complexes were further determined by X‐ray crystallography, and it was found that the ratio of ligand to metal was 2:1 in 1, whereas 2 was 1:1. Their coordination geometric configurations were significantly different, such as octa‐coordinated complex 1 formed an infinite 1‐D chain‐like, funnel‐shaped 2‐D network, and ladder‐like 3‐D supramolecular framework, whereas hexa‐coordinated complex 2 with a binuclear structure exhibited two slightly distorted octahedral geometric structures; meanwhile, symmetric units came into being an infinite 2‐D layer even and meter‐shaped 3‐D supramolecular skeleton. The optimal geometries, frontier molecular orbital energies, and molecular electrostatic potential diagrams of both complexes were calculated using DFT/B3LYP. The electronic distribution of HOMO‐LUMO rationalized the results of UV–Vis spectra with the help of TD‐DFT calculations. Furthermore, all samples demonstrated excellent antibacterial activities against Escherichia coli and Staphylococcus aureus. In addition, non‐covalent interactions of complexes and their contributions were quantified with Hirshfeld surfaces using CrystalExplorer17 program.