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.
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 | Synapse