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
Abstract
). DFT studies were carried out to determine electronic properties, which were corroborated through NCI analysis. Furthermore, 500 ns MD simulation, binding free energy calculations, PCA, DCCM and FEL analysis were carried out to evaluate thermodynamic stability.
Fields of Study & Subjects
Protein Tyrosine Phosphatases
Click Chemistry and Applications
Organophosphorus compounds synthesis
Publication details
- Journal / source
- RSC Advances
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 16
- Issue
- 24
- Pages
- 21867–21895
- Publication date
- 1 January 2026
- Language
- EN