Table 3 in Polyketide-derived macrobrevins from marine macroalga-associated Bacillus amyloliquefaciens as promising antibacterial agents against pathogens causing nosocomial infections

Table 3 In silico molecular docking parameters between titled macrobrevin analogues 1–4 with the active sites of peptide deformylase of S. aureus (Sa PDF).
a Ligands (macrobrevinb Binding energy (kcal/b Docking score (kcal/b Inhibition constant, K ib Intermolecular energy (kcal/b Torsional free energy (kcal/analogues)mol)mol)(pM)mol)mol)Macrobrevin 19.069.67227.899.66+0.60Macrobrevin 210.0812.39315.9013.03+2.68Macrobrevin 312.6114.54573.3414.70+2.09Macrobrevin 49.3410.99141.9011.03+1.89
a Molecular docking simulations were carried out using Autodock 4.2 software tool.
b Values were evaluated from the calculations based on the energy minimization.