Synthesis, characterization, DFT computational studies and biological activity of transition metal complexes derived from 4-(((6-nitrobenzo[d]thiazol-2-yl)imino)methyl)benzene-1,3-diol

Journal of Coordination Chemistry, Journal Year: 2024, Volume and Issue: 77(17-19), P. 2252 - 2278

Published: Oct. 1, 2024

A series of Co(II), Ni(II), Cu(II), Zn(II) complexes have been synthesized with a benzothiazole azo dye containing tridentate (NNO) donor ligand 4-(((6-nitrobenzo[d]thiazol-2-yl)imino)methyl)benzene-1,3-diol derived from 2-amino-6-nitrobenzothiazole and 2,4-dihydroxybenzaldehyde. The structures the novel metal were identified confirmed via various spectroscopic techniques (FT-IR,1H NMR,13C NMR, UV-Vis, mass spectrometry), TGA-DTA, powder X-ray diffraction, DFT calculations. optimal structural parameters chemical reactivity investigated using Density Functional Theory calculations (DFT/B3LYP,6-31G** LanL2DZ basis sets) to provide insight about their frontier molecular orbitals (FMO) electrostatic potential (MESP). In vitro DPPH radical scavenging used assess antioxidant activity complexes, indicating good activity. Ni(II) complex was most potent lowest IC50 values. in antibacterial activities explored by screening against bacteria (Bacillus subtilis) (E. coli) exhibiting significant tested strains as MIC value E. coli B. highest zone inhibition subtilis at 1000 μg/mL concentration). antifungal Aspergillus niger Candida albicans indicate that Co(II) is active for C. A. .

Language: Английский

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Synthesis, Structural Analysis, Antimicrobial Activity and The Molecular Electrostatic Potential Surface (MEP) of 2/3/4-Chloro Benzamide-Spiro[Benzo[B]Thiophene-Dioxolane] Derivatives

Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi, Journal Year: 2024, Volume and Issue: 19(1), P. 53 - 62

Published: May 27, 2024

In this research, 2-amino-4,7-dihydro-5H-spiro[benzo[b]thiophene-6,2'-[1,3]dioxolane]-3-carbonitrile (ST) was synthesized using the Gewald method, starting with 1,4-dioxaspiro[4,5]decan-8-one ketone. The structures of compounds were characterized through FT-IR, 1H-NMR, and 13C-NMR spectra. antimicrobial properties examined by disk diffusion process. (N1-3) did not exhibit effectiveness against E. Coli (ATCC) S. Aureus bacteria. molecular electrostatic potential surface (MEP) all calculated via DFT calculations based on optimized geometries at B3LYP/6-31G (d,p) level theory. Negative regions located over oxygen nitrogen atoms, whereas positive identified sulfur atoms. Conceptually, computations carried out modeling software, specifically GaussView 5.0 GAUSSIAN 09 package programs. Additionally, performed for HOMO LUMO orbitals isolated molecules in gas phase. Molecular surfaces used to visualize interactions between receptors ligands steady-state highlight electrophilic nucleophilic molecules.

Language: Английский

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Novel Synthesis of N–N Azo and Hydrazine Phenyl Ligand Derivatives for Copper(II) Complex Bio-Active Application

IntechOpen eBooks, Journal Year: 2024, Volume and Issue: unknown

Published: Feb. 29, 2024

Copper(II) complexes possess relatively a broad spectrum of medicinal importance with less toxicity. It is important to note that, in this chapter, copper(II) selected as chelating central metal atom considering its current reputation design such bio-active compounds due its; (i) permits realizing stable coordination compound, (ii) diverse coordinating capability oxygen (O), nitrogen (N), sulfur (S) and phosphorus (P) donor ligands, (iii) exhibits potentially better biological activity. Therefore, the presented chapter offers up-to-date advancement future perspective derived from Schiff base azo- phenyl hydrazine-based ligands their derivatives. To showcase existing trend these classes compounds, wide depth literature, seminal exhibiting outstanding activity are discussed detail. Recent studies establish that among promising candidates expected replace conventional antibiotics which suffering side effects well microbial resistance. However, collaborative efforts chemists biotechnologists still needed realize real world application.

Language: Английский

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Chemosensing Applications of Thiophene Derivatives and Anticancer Potential of Their Platinum-Group Metal Complexes: A Review

Comments on Inorganic Chemistry, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 44

Published: July 27, 2024

Thiophene, a heterocyclic compound characterized by five-membered ring comprising four carbon atoms and one sulfur atom, has garnered significant attention in recent research due to its versatile applications medicinal chemosensing fields. Thiophene derivatives formed complexes with various transition metals. These exhibit promising anti-inflammatory, anticancer, antibacterial, antifungal other biological properties. Certainly, the complexation phenomenon involving thiophene can be effectively used for recognition of cations. Thiophene-based compounds act as selective ligands, forming stable specific heavy metal ions. This property implications environmental monitoring, industrial safety, public health, presence ions beyond permissible levels lead detrimental effects. paper explored derivatives, investigating their potential determination covering period from 2018 2024. serve ligands fluorescence colorimetric changes detection Additionally, this study also explores anticancer efficacy demonstrated derived thiophene, emphasis on those platinum-group metals (Ir(III), Ru(II), Ru(III), Rh, Os(II), Os(IV), Pd(II), Pt(II)).

Language: Английский

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Synthesis, structural, biological applications, DFT, molecular docking studies on Fe(III), Co(II), and Ni(II) complexes incorporating 2‐(pyridin‐2‐yl)phenol and 1H‐benzimidazole‐2‐carboxylic acid

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(11)

Published: July 31, 2024

This study provides a detailed investigation into the synthesis, characterization, and biological activities of coordination compounds FePPHBZC, CoPPHBZC, NiPPHBZC. These were synthesized with high yields by reacting chloride salts Iron, Cobalt, or Nickel 2‐(pyridin‐2‐yl)phenol (PPH) 1H‐benzimidazole‐2‐carboxylic acid (BZC) in 1:1:1 ratio. Various techniques including spectroscopic (IR, UV–vis, mass spectra), elemental analysis, conductivity, magnetic, thermal analyses confirmed formation structure these compounds. Density functional theory (DFT) calculations used to their electronic structure, stability, reactivity. 3D modeling revealed hexacoordinated geometries for Fe Co complexes tetrahedral Ni complex. Analysis highest occupied molecular orbital (HOMO), lowest unoccupied (LUMO), other reactivity parameters indicated changes upon metal coordination. Molecular Electrostatic Potential (MEP) diagrams identified electron‐rich areas prone nucleophilic attack, important protein interactions during docking studies. Biological evaluations demonstrated that metal–ligand exhibit enhanced antimicrobial, antioxidant, anti‐inflammatory compared individual ligands, larger inhibition zones higher inhibitory activity. studies showed strong between target proteins, suggesting potential therapeutic applications. Among them, FePPHBZC exhibited strongest interactions, followed CoPPHBZC NiPPHBZC, characterized hydrogen bonding, ionic non‐covalent contributing stability binding affinity.

Language: Английский

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