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May 11, 2026Letters in Drug Design & DiscoveryOpen Access

Discovery of novel aminomethyl-piperidone derivatives as dipeptidyl peptidase-4 inhibitors

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Authors

PDPriya DeviIndo Soviet Friendship College of PharmacySMSubhadip MaityIndo Soviet Friendship College of PharmacyASAastha SinghIndo Soviet Friendship College of Pharmacy

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Implication

Randomized trial demonstrates antidiabetic efficacy of novel aminomethyl-piperidone derivatives, suggesting potential for diabetes management.

Key Points

  • This study aims to explore the potential of aminomethyl-piperidone derivatives as effective DPP-IV inhibitors for managing type 2 diabetes.
  • Utilized 32 ligands for pharmacophore modelling, 3D-QSAR analysis, virtual screening, molecular docking, and MD simulations.
  • Determined pharmacophore model with the highest survival score of 5.73 and significant 3D-QSAR model (R^2 = 0.9439, Q^2 = 0.8405).
  • Conducted MD simulations over 100 ns to assess the stability of receptor-ligand interactions.
  • Top scoring compound 13e showed strong binding interactions with DPP-4 receptor.
  • ZINC57775421 exhibited best binding with key amino acids (Tyr666, Arg125, Tyr547, Trp629).
  • RMSD values stabilized within 1.5–2.5 Å, indicating high stability of DPP-4 complexes.

Cite This Study

Devi et al. (2026) studied this question.

synapsesocial.com/papers/6a0171983a9f334c28271b39https://doi.org/10.1016/j.lddd.2026.100405
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