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 DOI
Mai M. Khalaf, Hany M. Abd El‐Lateef, Aly Abdou

et al.

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

Synthesis, Spectroscopic Characterization and Biological Studies of Some Metal(II) Complexes of Nicotinic Hydrazide Moiety DOI Open Access

Kalabeerappa N. Mahadev,

K. Siddappa

Asian Journal of Chemistry, Journal Year: 2025, Volume and Issue: 37(4), P. 843 - 850

Published: March 29, 2025

In this study, a new ligand N′-(1-(2-oxo-2H-chromen-3-yl)ethylidene)nicotinohydrazide was synthesized and characterized. Then, the reacted with Co(II), Ni(II), Cu(II), Zn(II) Cd(II) metal ions affording its metal(II) complexes. Through elemental analysis, molar conductance, magnetic data, UV-visible, FT-IR, 1H NMR mass spectra, structural characterization of all complexes were accomplished. The FT-IR data demonstrated that in complexes, chelated to ion tridentate manner. UV-visible spectral showed exhibit octahedral geometry. Additionally, molecular docking studies conducted. antimicrobial study complex formation increased free activity. is an efficient antifungal agent, whereas may be regarded as promising antibacterial agents. Moreover, also strong anti-TB properties against M. tuberculosis. antioxidant activity results except complex, other found more active than parent ligand.

Language: Английский

Citations

0
Synthesis, Spectral Characterization, Antioxidant and Antidiabetic Activities of Transition Metal Complexes of 4-Aminoantipyrine: Experimental and Theoretical Studies DOI Creative Commons

Zarqa Nawaz,

Samina Aslam, Sami A. Al‐Hussain

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142224 - 142224

Published: March 1, 2025

Language: Английский

Citations

0
Harnessing the Therapeutic Potential of Macromolecular Metal (II) Complexes Derived from Quinoline and Thiazole Core Ligands: Synthesis, Spectral Analysis, in vitro and in silico Biological Evaluation DOI

Nagesh Gunavanthrao Yernale,

S. M. Basavarajaiah, O. Anjaneyulu

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142280 - 142280

Published: April 1, 2025

Language: Английский

Citations

0
In silico, in vitro and docking exploration for some novel coordination complexes derived from bioactive indole moiety DOI

Nagesh Gunavanthrao Yernale,

Basavarajaiah Suliphuldevara Mathada,

Giridhar Baburao

et al.

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1294, P. 136512 - 136512

Published: Aug. 28, 2023

Language: Английский

Citations

9
Discovery of Novel Isatin Encompassing Oxadiazoles as Potential Inhibitors against New Delhi Metallo-β-lactamase-1: Synthesis, Spectral Analysis, Antimicrobial, and Molecular Modeling Studies DOI

B. Sridhar,

Nagesh Gunavanthrao Yernale,

Prashantha Karunakar

et al.

Russian Journal of Bioorganic Chemistry, Journal Year: 2024, Volume and Issue: 50(4), P. 1376 - 1389

Published: Aug. 1, 2024

Language: Английский

Citations

3
Exploring the Enzyme Inhibition Potential of Schiff Base and Metal Complexes of Benzothiophene Derivatives DOI Creative Commons

T.M. Dhanya,

K.J. Rajimon,

Nandu K Mohanan

et al.

Discover Chemistry., Journal Year: 2024, Volume and Issue: 1(1)

Published: Nov. 21, 2024

Benzothiophene, a sulfur-containing heterocycle, plays crucial role in pharmaceutical and biological research due to its low toxicity, high solubility, bioavailability. This aromatic structure, comprising six-membered ring fused with thiophene moiety, serves as key scaffold for synthesizing biologically significant compounds. Benzothiophene derivatives exhibit diverse pharmacological activities, including antimicrobial, anticancer, anti-inflammatory, antioxidant, antimalarial, antidiabetic, enzyme-inhibiting properties. study utilizes the synthesis of Schiff base ligands benzothiophene moiety build coordination complexes metals. The electron-rich sulfur aromaticity benzo[b]thiophene core are well-known their ability stabilise metal centres have an impact on compounds' overall shape reactivity. review focuses advancements activities compounds, emphasizing potential capabilities. discussion aims provide new insights into development safer more effective benzothiophene-based medicinal drugs, analytical agents, pathological probes.

Language: Английский

Citations

3
New Azo Derivative of β‐Diketones and Its Cu(II), Co(II) Complexes: Synthesis, Theoretical Study and Biological Activity DOI

Shahla Tahirli,

Nastaran Sadeghian,

Farqana S. Aliyeva

et al.

Chemistry & Biodiversity, Journal Year: 2024, Volume and Issue: 21(4)

Published: Feb. 17, 2024

The paper is focused on biological activity and theoretical study of the structure properties a new azo derivative β-diketones its complexes with some metals. aim our work was to newly synthesized compound as well theoretically determine possibility complex formation Cu(II) or Co(II) ions. A same substituents R

Language: Английский

Citations

2
Two New Mononuclear Mn(II) and Cu(II) Mixed‐Ligand Complexes Incorporating 2,6‐Di(1H‐pyrazol‐1‐yl)pyridine and 2‐Hydroxy Naphthaldehyde‐Derived Schiff Base: Structural, Theoretical, and Phenoxazinone Synthase Mimicking Activity DOI Open Access
Aly Abdou

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

Published: Aug. 26, 2024

ABSTRACT The current investigation involved the synthesis and detailed characterization of novel mixed‐ligand complexes Mn(II) (MnDPPNPH) Cu(II) (CuDPPNPH). These incorporate 2,6‐di(1H‐pyrazol‐1‐yl)pyridine (DPP) a Schiff base derived from 2‐hydroxy naphthaldehyde (NPH). synthesized revealed stoichiometric ratio 1:1:1 (metal:DPP:NPH), indicative an octahedral coordination geometry around centers, as represented by chemical formula [M (DPP)(NPH)(Cl)]. To elucidate their structural electronic properties, theoretical calculations were performed. facilitated optimization geometrical structures provided insights into molecular orbital characteristics complexes. MnDPPNPH CuDPPNPH demonstrated potential phenoxazinone synthase mimicking activity catalyzing aerial coupling o‐aminophenol (OAPh) to form phenoxazine‐2‐one (phenox). these was quantitatively assessed using Michaelis–Menten enzymatic kinetics. Various enzyme kinetics plots employed determine several kinetic parameters, including specificity constant turnover number (k cat ), which are crucial for understanding efficiency catalytic cycles. Remarkably, exhibited significantly higher numbers ) compared previously reported This finding suggests that new possess superior activity, highlighting effective catalysts reactions function synthase.

Language: Английский

Citations

2
Preparation, Characterization, DFT Calculations, biological evaluations and Molecular docking studies of benzimidazolium-based N-heterocyclic carbenes and selenium-adducts DOI

Areeba Altaf,

Faisal Jamil,

Munazzah Yaqoob

et al.

Inorganica Chimica Acta, Journal Year: 2024, Volume and Issue: 574, P. 122348 - 122348

Published: Aug. 30, 2024

Language: Английский

Citations

2
Investigation of Novel 2‐(Chloromethyl)‐5‐(3, 5‐Disubstituted‐1H‐Indol‐2‐yl)‐1,3,4‐Oxadiazole Derivatives as In Vitro, and In Silico Bioactivity Potential: Anti‐inflammatory, Anti‐TB and Antioxidant Activities Study DOI

K. Harish Kumar,

B. T. Sridhar,

Prashantha Karunakar

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(33)

Published: Sept. 4, 2024

Abstract A series of novel 2‐(chloromethyl)‐5‐(3, 5‐disubstituted‐1 H ‐indol‐2‐yl)‐1,3,4‐oxadiazole ( 3 a – h ) derivatives have been synthesized as potential COX inhibitors, anti‐TB, and anti‐oxidant activities. The structures were confirmed by IR, NMR 1 13 C) mass spectral techniques. physicochemical properties, ADME, drug‐likeness profile for the compounds evaluated SwissADME. Based on our interest in indole chemistry SAR study, foresaid examined vitro inhibitory activity, antioxidant ADME studies disclosed newly compounds. , b c recognized outstanding COX‐II inhibitions with IC 50 values 0.28, 0.24, 0.45 μM compared to standard drugs. ,and showed anti‐TB activity MIC value 0.78 μg/mL. attested at 10 μg/ml rate inhibition 66.52 %, 68.25 65.95 % respectively. Finally, molecular docking carried out cyclooxygenase‐2 PDB ID: 6COX ), M. tuberculosis enoyl reductase (INHA) complexed 1‐cyclohexyl‐ N ‐(3,5‐dichlorophenyl)‐5‐oxopyrrolidine‐3‐carboxamide 4TZK cytochrome peroxidase 2X08 all derivatives. selected taken their dynamic studies.

Language: Английский

Citations

2