Astaxanthin-Mediated Bacterial Lethality: Evidence from Oxidative Stress Contribution and Molecular Dynamics Simulation

Table 2

Binding free energy scores of astaxanthin, ciprofloxacin, and novobiocin against DNA GyrA/GyrB and topo IV ParC/ParE.

Components of energy (kcal/mol)
Complex
DNA Gyr subunit A
AST
CIP
DNA Gyr subunit B
AST
NOV
Topoisomerase ParC
CIP
AST
Topoisomerase ParE
NOV
AST

: van der Waals energy; : electrostatic energy; : gas phase free energy; : solvation free energy; : total binding free energy; AST: astaxanthin; CIP: ciprofloxacin; NOV: novobiocin.