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<p>Piperidine derivatives are versatile scaffolds with significant potential in drug design due to their broad range of biological activities. In this study, density functional theory (DFT) and molecular dynamics (MD) simulations were employed to investigate the structural, electronic and biological properties of select piperidine-based compounds (<b>1–8</b>). DFT calculations of all the piperidine analogues (<b>1–8</b>) provided insights into molecular geometry, electronic stability and reactivity, MD simulations (100&#xa0;ns) in explicit solvent revealed key conformational behaviors and interactions including root-mean-square deviation (RMSD), hydrogen bonding, and solvent-accessible surface area elucidating their molecular interactions in a biological environment. Compounds<b> 2</b> and <b>4</b> were evaluated for their inhibitory potential against α-glucosidase and cholinesterase enzymes providing insight into their inhibitory potential and molecular binding interactions with these targets. This study uniquely correlates the structural stability and flexibility of piperidine derivatives with specific functional groups, offering valuable insights for drug design and supporting further experimental and computational exploration.</p>

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Structural insights and electronic properties of piperidine derivatives: a DFT and MD simulation approach

  • 期刊论文

  • 发表日期：

    2025年5月21日

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  • Mehdi Damou,
  • Abdulaziz M. Almohyawi,
  • Ehsan Ullah Mughal,
  • Nafeesa Naeem,
  • Nermeen Saeed Abbas,
  • Amina Sadiq,
  • Saleh A. Ahmed

摘要

Piperidine derivatives are versatile scaffolds with significant potential in drug design due to their broad range of biological activities. In this study, density functional theory (DFT) and molecular dynamics (MD) simulations were employed to investigate the structural, electronic and biological properties of select piperidine-based compounds (1–8). DFT calculations of all the piperidine analogues (1–8) provided insights into molecular geometry, electronic stability and reactivity, MD simulations (100 ns) in explicit solvent revealed key conformational behaviors and interactions including root-mean-square deviation (RMSD), hydrogen bonding, and solvent-accessible surface area elucidating their molecular interactions in a biological environment. Compounds 2 and 4 were evaluated for their inhibitory potential against α-glucosidase and cholinesterase enzymes providing insight into their inhibitory potential and molecular binding interactions with these targets. This study uniquely correlates the structural stability and flexibility of piperidine derivatives with specific functional groups, offering valuable insights for drug design and supporting further experimental and computational exploration.