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<p>Here, we have synthesized the 2-pyridone derivatives for intermolecular interactions studies. These intermolecular interactions are Csp2-CN⋯π &amp; π⋯π (CN-CN) as well as C-H⋯N and C-H⋯O. Crystallography studies and theoretical calculations revealed that all molecules have such intermolecular interactions. Due to the presence of different non-covalent interaction sites in all molecules, they may interact with proteins and could possess biological activity. Therefore, anti-diabetic activity has also been done for all compounds by in-silico studies against pdb ID: 4A5S and teneligliptin, where compound <b>1</b> has shown similar interactions compared to the reference drug. In addition, in vitro DPP-4 enzyme inhibition was evaluated by ELISA for all compounds, revealing modest inhibitory activity compared with teneligliptin. Which positions this series as a structural platform for interaction-guided optimization rather than as highly potent DPP-4 inhibitors at this stage. </p>

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Intermolecular Csp2-CN⋯π & π⋯π interaction in 2-pyridone derivatives and its anti-diabetic activity

  • 期刊论文

  • 发表日期：

    2026年4月18日

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  • Manima Mishra,
  • Amit Jaiswal,
  • Murli Dhar Mitra,
  • Aditya Kumar,
  • Ashish K. Tewari,
  • Piyush Kumar Sonkar,
  • Manisha Nidhar,
  • Ranjeet Kumar

摘要

Here, we have synthesized the 2-pyridone derivatives for intermolecular interactions studies. These intermolecular interactions are Csp2-CN⋯π & π⋯π (CN-CN) as well as C-H⋯N and C-H⋯O. Crystallography studies and theoretical calculations revealed that all molecules have such intermolecular interactions. Due to the presence of different non-covalent interaction sites in all molecules, they may interact with proteins and could possess biological activity. Therefore, anti-diabetic activity has also been done for all compounds by in-silico studies against pdb ID: 4A5S and teneligliptin, where compound 1 has shown similar interactions compared to the reference drug. In addition, in vitro DPP-4 enzyme inhibition was evaluated by ELISA for all compounds, revealing modest inhibitory activity compared with teneligliptin. Which positions this series as a structural platform for interaction-guided optimization rather than as highly potent DPP-4 inhibitors at this stage.