Novel piperazine–triazole hybrids as PTP1B and alpha-amylase inhibitors: synthesis, biological evaluation and computational validation through network pharmacology, molecular docking, MD simulations, DFT and MMPBSA analysis

Key Points

• To evaluate novel piperazine–triazole hybrids as inhibitors of PTP1B and alpha-amylase.
• Synthesis of piperazine–triazole hybrids.
• Biological evaluation of inhibition effects in vitro.
• Computational validation using network pharmacology and molecular docking.
• Identified piperazine derivatives as effective inhibitors of alpha-amylase and PTP1B.
• Supported findings with MD simulations and DFT analysis.