Physicochemical insights into the interaction of cationic peptides (KR12 and TAT (47–57) ) with decavanadate: an integrated ITC and molecular dynamics study

Key Points

• To characterize the physicochemical interactions between decavanadate and two cationic peptides.
• Integrated isothermal titration calorimetry (ITC) analysis
• Molecular dynamics simulations
• Comparative analysis of KR12 and TAT peptides
• Decavanadate showed significant binding affinity for both KR12 and TAT peptides.
• Differences in interaction strength were observed between the two peptides.
• Molecular dynamics revealed stability of peptide-decavanadate complexes over time.