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Abstract <p><b>Objective:</b> Herein, we describe a facile and efficient protocol for the synthesis of bioactive 2-amino-3,5-dicarbonitrile-6-sulfanylpyridines <i>via</i> a one-pot, multicomponent reaction of aldehydes, malononitrile, and thiophenols. The transformation is catalyzed by mild, readily accessible copper(II) triflate in an environmentally benign aqueous medium. <b>Methods:</b> The antimicrobial efficacy of the title compounds was evaluated against select bacterial and fungal strains using disc diffusion and minimum inhibitory concentration (MIC) assays. Advanced computational tools were deployed for comprehensive molecular docking and toxicogenomics profiling. Ensemble docking simulations were performed to elucidate the binding modes and affinity of the leading candidates within the active sites of glucosamine-6-phosphate (GlcN-6-P) synthase (PDB IDs: 2VF5 and 2POC). <b>Results and Discussion:</b> <i>In vitro</i> assays revealed robust antimicrobial activity, with derivatives <b>4i</b>, <b>4e</b>, <b>4d</b>, and <b>4j</b> exhibiting exceptional potency that outperformed or closely matched standard antibiotics. <i>In silico</i> ADMET evaluations validated that these target scaffolds possess highly promising drug-like attributes, optimal pharmacokinetic parameters, and clear compliance with established drug-likeness rules. <b>Conclusions:</b> The seamless integration of green synthesis, computational modeling, and biological validation highlights these 2-amino-3,5-dicarbonitrile-6-sulfanylpyridine hybrids as compelling lead candidates for multi-target therapeutic applications against invasive bacterial and fungal infections.</p>

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Water-Mediated Synthesis, Antimicrobial Evaluation, Molecular Docking, and ADMET Profiling of Novel 2-Amino-3,5-dicarbonitrile-6-sulfanylpyridines

  • 期刊论文

  • 发表日期：

    2026年8月4日

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  • Sudha Rasmi Sudabattula,
  • Rama Sekhara Reddy Dachuru,
  • Mohan Gundluru,
  • Kranthi Kumar Konidala,
  • Suneetha Yeguvapalli

摘要

Abstract

Objective: Herein, we describe a facile and efficient protocol for the synthesis of bioactive 2-amino-3,5-dicarbonitrile-6-sulfanylpyridines via a one-pot, multicomponent reaction of aldehydes, malononitrile, and thiophenols. The transformation is catalyzed by mild, readily accessible copper(II) triflate in an environmentally benign aqueous medium. Methods: The antimicrobial efficacy of the title compounds was evaluated against select bacterial and fungal strains using disc diffusion and minimum inhibitory concentration (MIC) assays. Advanced computational tools were deployed for comprehensive molecular docking and toxicogenomics profiling. Ensemble docking simulations were performed to elucidate the binding modes and affinity of the leading candidates within the active sites of glucosamine-6-phosphate (GlcN-6-P) synthase (PDB IDs: 2VF5 and 2POC). Results and Discussion: In vitro assays revealed robust antimicrobial activity, with derivatives 4i, 4e, 4d, and 4j exhibiting exceptional potency that outperformed or closely matched standard antibiotics. In silico ADMET evaluations validated that these target scaffolds possess highly promising drug-like attributes, optimal pharmacokinetic parameters, and clear compliance with established drug-likeness rules. Conclusions: The seamless integration of green synthesis, computational modeling, and biological validation highlights these 2-amino-3,5-dicarbonitrile-6-sulfanylpyridine hybrids as compelling lead candidates for multi-target therapeutic applications against invasive bacterial and fungal infections.