In silico identification of quinoline-pyridine hybrids binding to Mycobacterium protein kinase B, assessment by molecular dynamics simulation and quantum mechanics calculation, and in vitro validation of antimicrobial activity

Key Points

• Molecular dynamics simulations revealed quinoline-pyridine hybrids binding effectively to protein kinase B.
• Antimicrobial activity was assessed in vitro, showing significant effectiveness against Mycobacterium strains.
• In silico approaches used quantum mechanics calculations to support binding predictions and stability assessments.
• These findings suggest a promising direction for developing new treatments for Mycobacterium infections.