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<p>Twelve <b>Co</b>(<b>II</b>), <b>Ni</b>(<b>II</b>), <b>Cu</b>(<b>II</b>), and <b>Zn</b>(<b>II</b>) complexes were synthesized utilizing salicylaldehyde derivatives and 2,3,4-trifluoroaniline to test their efficacy as therapeutic agents for malaria. This initiative was prompted by the ongoing global threat of infectious illnesses. Comprehensive physicochemical and spectral investigations revealed their crystalline/amorphous nature, remarkable heat stability, and predominantly distorted octahedral geometry coordinating through the azomethine nitrogen, phenolic oxygen, and two water molecules. All synthesized complexes displayed significant antimalarial activity, the complexes (<b>4</b>), (<b>6</b>), and (<b>11</b>) demonstrating the best efficacy according to biological studies. The <b>Cu</b>(<b>II</b>) complex (<b>6</b>) displayed improved inhibition, with an IC₅₀ value of 0.66 ± 0.065&#xa0;μg/mL. Complexes (<b>4</b>), (<b>5</b>), (<b>10</b>), and (<b>11</b>) displayed the highest activity in antimicrobial screening, with minimum inhibitory concentration values against diverse bacterial strains ranging from 0.0076 to 0.0180&#xa0;μmol/mL. Supplementary in silico analyses, covering density functional theory (DFT), molecular electrostatic potential (MESP), molecular docking, and ADMET predictions, corroborated the experimental results. The ligand <b>HL</b><sup><b>1</b></sup>(<b>1</b>) and its related metal complexes (<b>4</b>–<b>7</b>) demonstrated high binding affinities and favorable electrical properties. The potent contender was the <b>Cu</b>(<b>II</b>) complex (<b>6</b>), which displayed favorable&#xa0;in silico safety profile, optimal binding strength, and remarkable reactivity properties. The ADMET analysis indicated favorable pharmacokinetic properties and a predicted non-carcinogenic profile, supporting its potential as a candidate for further investigation as an antimalarial and multifunctional therapeutic agent.</p> Graphical Abstract <p></p>

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Antimalarial and antimicrobial evaluation of transition metal(II) complexes derived from aniline ligands: a molecular docking, DFT, MESP and ADMET approach

  • 期刊论文

  • 发表日期：

    2026年6月19日

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  • Ashu Sharma,
  • Sonika Asija,
  • Jyoti Sangwan,
  • Shambhavi Kaushik,
  • Yogesh Deswal,
  • Jagat Singh Kirar,
  • Jai Devi

摘要

Twelve Co(II), Ni(II), Cu(II), and Zn(II) complexes were synthesized utilizing salicylaldehyde derivatives and 2,3,4-trifluoroaniline to test their efficacy as therapeutic agents for malaria. This initiative was prompted by the ongoing global threat of infectious illnesses. Comprehensive physicochemical and spectral investigations revealed their crystalline/amorphous nature, remarkable heat stability, and predominantly distorted octahedral geometry coordinating through the azomethine nitrogen, phenolic oxygen, and two water molecules. All synthesized complexes displayed significant antimalarial activity, the complexes (4), (6), and (11) demonstrating the best efficacy according to biological studies. The Cu(II) complex (6) displayed improved inhibition, with an IC₅₀ value of 0.66 ± 0.065 μg/mL. Complexes (4), (5), (10), and (11) displayed the highest activity in antimicrobial screening, with minimum inhibitory concentration values against diverse bacterial strains ranging from 0.0076 to 0.0180 μmol/mL. Supplementary in silico analyses, covering density functional theory (DFT), molecular electrostatic potential (MESP), molecular docking, and ADMET predictions, corroborated the experimental results. The ligand HL1(1) and its related metal complexes (4–7) demonstrated high binding affinities and favorable electrical properties. The potent contender was the Cu(II) complex (6), which displayed favorable in silico safety profile, optimal binding strength, and remarkable reactivity properties. The ADMET analysis indicated favorable pharmacokinetic properties and a predicted non-carcinogenic profile, supporting its potential as a candidate for further investigation as an antimalarial and multifunctional therapeutic agent.

Graphical Abstract