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Abstract <p><b>Objective:</b> A novel series of oxazolone-fused 4<i>H</i>-chromene derivatives was synthesized <i>via</i> a piperidine-catalyzed one-pot method using an ethanol–chloroform solvent system. <b>Methods:</b> The compounds were evaluated for their antimicrobial and antioxidant activities, supported by molecular docking and ADMET profiling. <b>Results and Discussion:</b> Compounds <b>4b</b> and <b>4c</b>, bearing naphthol substituents, exhibited notable antibacterial, antifungal, and antioxidant effects. Docking studies against Topoisomerase IV (<i>E. coli</i>), CYP51 (<i>C. albicans</i>), and oxidoreductase revealed strong binding affinities: compound <b>4b</b> showed docking scores of 7.22, 7.14, and 7.92, while <b>4c</b> scored 7.16, 7.34, and 7.45, respectively. Although <b>4b</b> demonstrated potent bioactivity, it showed moderate risks of mutagenicity and tumorigenicity, limiting its therapeutic potential. In contrast, compound <b>4c</b> (2-naphthol derivative) combined strong multitarget activity with a favorable safety profile, highlighting its promise as a lead candidate for further drug development. <b>Conclusions:</b> These results underscore the significance of structural modifications and support the integration of computational tools in early-stage drug discovery.</p>

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One-Pot Piperidine-Catalyzed Synthesis of Oxazolone-Fused 4H-Chromene Scaffolds: Antimicrobial, Antioxidant Potential, Molecular Docking, and ADMET Profiling

  • 期刊论文

  • 发表日期：

    2025年2月1日

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  • V. B. Joshi,
  • M. C. Parmar,
  • I. J. Modasiya,
  • P. K. Patel,
  • R. Pathak,
  • B. Y. Patel

摘要

Abstract

Objective: A novel series of oxazolone-fused 4H-chromene derivatives was synthesized via a piperidine-catalyzed one-pot method using an ethanol–chloroform solvent system. Methods: The compounds were evaluated for their antimicrobial and antioxidant activities, supported by molecular docking and ADMET profiling. Results and Discussion: Compounds 4b and 4c, bearing naphthol substituents, exhibited notable antibacterial, antifungal, and antioxidant effects. Docking studies against Topoisomerase IV (E. coli), CYP51 (C. albicans), and oxidoreductase revealed strong binding affinities: compound 4b showed docking scores of 7.22, 7.14, and 7.92, while 4c scored 7.16, 7.34, and 7.45, respectively. Although 4b demonstrated potent bioactivity, it showed moderate risks of mutagenicity and tumorigenicity, limiting its therapeutic potential. In contrast, compound 4c (2-naphthol derivative) combined strong multitarget activity with a favorable safety profile, highlighting its promise as a lead candidate for further drug development. Conclusions: These results underscore the significance of structural modifications and support the integration of computational tools in early-stage drug discovery.