Synthesis, Characterization, Biological Evaluation, DFT, and Molecular Docking Study of a Co(II) Complex Derived from ON Donor Bidentate Schiff Base Ligand DOI

Musa B. Ismaila,

Grema A. Mala,

Usman Umaru

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(40)

Published: Oct. 1, 2024

Abstract The utilization of biologically active metal complexes in medicine is gaining recognition as an alternative approach to traditional organic molecules, which often exhibit undesirable side effects. This study focuses on the synthesis and characterization a Co(II) complex derived from ( E )‐2‐((2‐hydroxybenzylidene)amino)‐5‐methylbenzonitrile ligand system (HL) cobalt(II) acetate tetrahydrate dichloromethane/methanol solution. A comprehensive strategy was employed, involving proton carbon nuclear magnetic resonance, infrared, electronic spectra, PXRD, SEM‐EDX, mass spectroscopies, well elemental analysis (CHN Co), TGA, molar conductance, confirm chemical structures its complex. infrared spectral data revealed bidentate ligand, chelating ion through oxygen nitrogen atoms phenolate imine groups. Additionally, PXRD SEM analyses indicated crystalline amorphous properties for complex, respectively. Assessment antimicrobial potential using modified disc diffusion method, with streptomycin positive control, demonstrated complex's enhanced antibacterial activity compared against all tested bacteria, showing concentration‐dependent response. Similarly, antioxidant studies promising results, exhibiting superior DPPH radical scavenging (IC 50 values: 64.5 μg.mL −1 , 43.1 ). Theoretical DFT calculations molecular docking provided insights into binding affinity supporting experimental findings affirming biological activities exhibited by compounds. Overall, this research showcases synthesis, characterization, evaluation highlighting effective agent.

Language: Английский

Synthesis, Biological Evaluation, and Computational Insights of Organyltellurium(IV) Complexes With 5‐Substituted Furan Ligand DOI Open Access
Nidhi Antil, Mahak Dalal, Binesh Kumar

et al.

Applied Organometallic Chemistry, Journal Year: 2025, Volume and Issue: 39(4)

Published: March 20, 2025

ABSTRACT Organyltellurium(IV) complexes have attracted significant attention due to their structural versatility and promising biological applications. In this study, a series of novel organyltellurium(IV) with 5‐substituted furan‐based ligands were designed, synthesized, evaluated for antioxidant, antimicrobial, anti‐inflammatory properties. The synthesized compounds characterized by ultraviolet–visible (UV–Vis), FT‐IR, 1 H‐NMR, 13 C‐NMR, mass spectrometry, molar conductance, elemental analysis, powder X‐ray diffraction thermal analyses which states that the bidentate Schiff base ligand (MeF4AP) coordinated via oxygen nitrogen atom tellurium giving hexa‐coordinated tellurium(IV) complexes. silico studies, including molecular docking, density functional theory (DFT) calculations, MESP ADME profiling provided insights into stability, electronic properties, pharmacokinetic potential. DPPH BSA assays revealed 3c (IC₅₀ = 4.95 ± 0.02 μM), 3b 7.12 0.07 μM 3f 4.14 0.11 μM) exhibited highest antioxidant activity compared ligand. Notably, complex MIC 0.20 mg/mL against Candida albicans nearly twice as potent standard drug griseofulvin (MIC 0.50 mg/mL). FMO studies supports more bioactivity base. displayed most reactive regions. strong correlation between computational predictions in vitro results highlights potential these multifunctional therapeutic candidates pave way further exploration biomedical

Language: Английский

Citations

0
Exploring Anticancer Activity and DNA Binding of Metal (II) Salicylaldehyde Schiff Base Complexes: A Convergence of Experimental and Computational Perspectives DOI Creative Commons
Ibrahim Waziri, Sheldon Sookai, Tunde L. Yusuf

et al.

Applied Organometallic Chemistry, Journal Year: 2025, Volume and Issue: 39(5)

Published: April 9, 2025

ABSTRACT Metal complexes derived from salicylaldehyde‐based Schiff bases are among the frontrunners in pursuit of precise and potent cancer treatments due to their remarkable prowess. In this study, base ( HL ) was prepared via a reaction between 2‐amino‐5‐benzonitrile salicylaldehyde. Subsequently, further reacted with Ni (II), Co Cu (II) Pd ions using respective metal salts obtain homoleptic mononuclear C1 – C4 ). The composition were determined 1 H 13 C NMR, UV–Vis, FTIR, CHN, SEM–EDX HRMS analyses. addition, structural geometries , C3 solid state single crystal X‐ray diffraction analysis corroborate mentioned characterization techniques employed. stability compounds assessed through time‐dependent UV–vis spectroscopy, revealing that C2 exhibited highest under experimental conditions. anticancer effects tested on breast cell lines (MCF‐7) MTT, LDH ATP assays. Both displayed potential cytotoxicity MCF‐7 line, which better inhibition effect than standard chemotherapeutic agent, doxorubicin (DOX), IC 50 43.08 μM. We postulate mechanism by may function is binding DNA = 0.114 (± 0.02) × 10 4 intercalation (shown UV‐CD UV‐LD spectroscopy) at AT rich sites. These data corroborated silico extra precision (XP) docking molecular dynamic (MD) simulations.

Language: Английский

Citations

0
Sulfaquinoxaline-Derived Schiff Bases: Synthesis, Characterization, Biological Profiling, and Computational Modeling DOI
Muhammad Wajid, Muhammad Uzair, Gulzar Muhammad

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140231 - 140231

Published: Sept. 1, 2024

Language: Английский

Citations

2
Synthesis, Characterization, Biological Evaluation, Dft, and Molecular Docking Study of a Co(Ii) Complex Derived from on Donor Bidentate Schiff Base Ligand DOI
Ibrahim Waziri,

Musa B. Ismaila,

Grema A. Mala

et al.

Published: Jan. 1, 2024

Language: Английский

Citations

1
Synthesis, Characterization, Biological Evaluation, DFT, and Molecular Docking Study of a Co(II) Complex Derived from ON Donor Bidentate Schiff Base Ligand DOI

Musa B. Ismaila,

Grema A. Mala,

Usman Umaru

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(40)

Published: Oct. 1, 2024

Abstract The utilization of biologically active metal complexes in medicine is gaining recognition as an alternative approach to traditional organic molecules, which often exhibit undesirable side effects. This study focuses on the synthesis and characterization a Co(II) complex derived from ( E )‐2‐((2‐hydroxybenzylidene)amino)‐5‐methylbenzonitrile ligand system (HL) cobalt(II) acetate tetrahydrate dichloromethane/methanol solution. A comprehensive strategy was employed, involving proton carbon nuclear magnetic resonance, infrared, electronic spectra, PXRD, SEM‐EDX, mass spectroscopies, well elemental analysis (CHN Co), TGA, molar conductance, confirm chemical structures its complex. infrared spectral data revealed bidentate ligand, chelating ion through oxygen nitrogen atoms phenolate imine groups. Additionally, PXRD SEM analyses indicated crystalline amorphous properties for complex, respectively. Assessment antimicrobial potential using modified disc diffusion method, with streptomycin positive control, demonstrated complex's enhanced antibacterial activity compared against all tested bacteria, showing concentration‐dependent response. Similarly, antioxidant studies promising results, exhibiting superior DPPH radical scavenging (IC 50 values: 64.5 μg.mL −1 , 43.1 ). Theoretical DFT calculations molecular docking provided insights into binding affinity supporting experimental findings affirming biological activities exhibited by compounds. Overall, this research showcases synthesis, characterization, evaluation highlighting effective agent.

Language: Английский

Citations

0