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<p>The study investigates an imine analogue of 4-formylpyridine, focusing on its synthesis, characterization, and diverse biomedical, chemical, and computational applications. The compound, 1,5-dimethyl, 2-phenyl, 4-((pyridine-4-ylmethylene) amino),1-<i>H</i>-pyrazol-3(2&#xa0;H)-one (B-1), was synthesized via a single-step process with an 89% yield. Characterization involved mass spectrometry (EIMS) and other spectroscopic techniques. Biological activities were evaluated through urease inhibition assays, antifungal testing against Candida species, and chemo-sensing studies using UV–vis spectroscopy. Computational analyses included molecular docking and in silico DFT calculations. Its role as a capping agent was assessed in the synthesis of silver nanoparticles via reduction, confirmed by UV–vis, FTIR, AFM, and DLS. B-1 demonstrated strong urease inhibition (<i>IC</i><sub>50</sub>=19.5 ± 0.36 µM), comparable to the standard thiourea control value (<i>IC</i><sub>50</sub>=21.5 ± 0.47 µM), supported by docking and DFT studies revealing its electronic properties. It showed notable antifungal activity, especially against <i>Candida albicans</i>, exceeding fluconazole in inhibition zones with a specific zone of 30&#xa0;mm compared to 22&#xa0;mm for fluconazole at a concentration of 1000&#xa0;µg/disc. The compound selectively detected Quercetin over nine other drugs in UV–vis spectra, validated across varying pH and concentrations. Additionally, it effectively capped and stabilized silver nanoparticles, confirmed through multiple characterization techniques. The imine analogue exhibits promising biomedical, sensing, and nanotechnological applications, highlighting its potential for therapeutic, diagnostic, and industrial advancements. The present study provided the foundational platform for extending the biological applications of the derivative, particularly as highly efficacious antifungal agent and urease inhibitor. Our finding established a robust computational baseline for predicting the interaction of small molecules with complex biological targets. Furthermore, the interaction of this imino-analogue with metallic precursors also suggested the simple synthetic pathway for the synthesis of nano-carrier for enhancing the delivery and bioavailability of such bioactive compounds.</p>

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Exploring the Biomedical and Technological Potential of Imino-Functionalized 4-Formylpyridine in Drug Screening, Molecular Docking, Argentogenesis and Bio-evaluation

  • 期刊论文

  • 发表日期：

    2026年7月29日

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  • Ambreen Zia,
  • Syed Nawazish Ali,
  • Levent Bat,
  • Quratulan Ahmed,
  • Syeda Rehana Zia,
  • Sana Gul,
  • Mehreen Lateef

摘要

The study investigates an imine analogue of 4-formylpyridine, focusing on its synthesis, characterization, and diverse biomedical, chemical, and computational applications. The compound, 1,5-dimethyl, 2-phenyl, 4-((pyridine-4-ylmethylene) amino),1-H-pyrazol-3(2 H)-one (B-1), was synthesized via a single-step process with an 89% yield. Characterization involved mass spectrometry (EIMS) and other spectroscopic techniques. Biological activities were evaluated through urease inhibition assays, antifungal testing against Candida species, and chemo-sensing studies using UV–vis spectroscopy. Computational analyses included molecular docking and in silico DFT calculations. Its role as a capping agent was assessed in the synthesis of silver nanoparticles via reduction, confirmed by UV–vis, FTIR, AFM, and DLS. B-1 demonstrated strong urease inhibition (IC50=19.5 ± 0.36 µM), comparable to the standard thiourea control value (IC50=21.5 ± 0.47 µM), supported by docking and DFT studies revealing its electronic properties. It showed notable antifungal activity, especially against Candida albicans, exceeding fluconazole in inhibition zones with a specific zone of 30 mm compared to 22 mm for fluconazole at a concentration of 1000 µg/disc. The compound selectively detected Quercetin over nine other drugs in UV–vis spectra, validated across varying pH and concentrations. Additionally, it effectively capped and stabilized silver nanoparticles, confirmed through multiple characterization techniques. The imine analogue exhibits promising biomedical, sensing, and nanotechnological applications, highlighting its potential for therapeutic, diagnostic, and industrial advancements. The present study provided the foundational platform for extending the biological applications of the derivative, particularly as highly efficacious antifungal agent and urease inhibitor. Our finding established a robust computational baseline for predicting the interaction of small molecules with complex biological targets. Furthermore, the interaction of this imino-analogue with metallic precursors also suggested the simple synthetic pathway for the synthesis of nano-carrier for enhancing the delivery and bioavailability of such bioactive compounds.