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Abstract <p>A manganese(III)-catalyzed cross-dehydrogenative coupling of 2-aroylbenzofurans with phosphites to afford 2-aroyl-3-phosphonylbenzofurans is reported. The reaction proceeds via oxidation of dialkyl phos­phonates to phosphoryl radicals by manganese(III) cations, which are subsequently reduced to manganese(II). This is followed by electron transfer, electrophilic addition, and sequential intermediate transformations that lead to the formation of the desired 2-aroyl-3-phosphonylbenzofurans. A series of 2-aroyl-3-phosphonyl­benzofurans bearing various functional groups were synthesized in moderate to good yields. Molecular docking studies were performed to evaluate their inhibitory potential against the DNA gyrase enzyme. In addition, pharmacokinetic properties were assessed. Among the compounds tested, ligand <b>3c</b> exhibited strong binding affinity (–7.8 kcal/mol) via hydrogen bonding, π–π stacking, and hydrophobic interactions.</p>

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Synthesis and Molecular Docking Study of 2-Aroyl-3-phosphonylbenzofurans as Bacterial DNA Gyrase Inhibitors

  • 期刊论文

  • 发表日期：

    2025年10月1日

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  • B. Durgaprasad,
  • R. Kishore,
  • K. Balakrishna,
  • R. Shrikanth,
  • R. Sunke,
  • A. Karteek Rao,
  • J. Kashanna

摘要

Abstract

A manganese(III)-catalyzed cross-dehydrogenative coupling of 2-aroylbenzofurans with phosphites to afford 2-aroyl-3-phosphonylbenzofurans is reported. The reaction proceeds via oxidation of dialkyl phos­phonates to phosphoryl radicals by manganese(III) cations, which are subsequently reduced to manganese(II). This is followed by electron transfer, electrophilic addition, and sequential intermediate transformations that lead to the formation of the desired 2-aroyl-3-phosphonylbenzofurans. A series of 2-aroyl-3-phosphonyl­benzofurans bearing various functional groups were synthesized in moderate to good yields. Molecular docking studies were performed to evaluate their inhibitory potential against the DNA gyrase enzyme. In addition, pharmacokinetic properties were assessed. Among the compounds tested, ligand 3c exhibited strong binding affinity (–7.8 kcal/mol) via hydrogen bonding, π–π stacking, and hydrophobic interactions.