Polyketide-derived macrobrevins from marine macroalga-associated Bacillus amyloliquefaciens as promising antibacterial agents against pathogens causing nosocomial infections Author Chakraborty, Kajal * & Marine Bioprospecting Section of Marine Biotechnology Division, Central Marine Fisheries Research Institute, Ernakulam North, P. B. No. 1603, Cochin, Kerala State, India Author Kizhakkekalam, Vinaya Kizhakkepatt Author Joy, Minju text Phytochemistry 2022 112983 2022-01-31 193 1 13 http://dx.doi.org/10.1016/j.phytochem.2021.112983 journal article 264095 10.1016/j.phytochem.2021.112983 6043f72a-e2ce-44f4-989b-6f8c308815ae 1873-3700 8235151

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 (macrobrevin	b Binding energy (kcal/	b Docking score (kcal/	b Inhibition constant, K i	b Intermolecular energy (kcal/	b Torsional free energy (kcal/
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.
analogues)	mol)	mol)	(pM)	mol)	mol)
Macrobrevin 1	9.06	9.67	227.89	9.66	+0.60
Macrobrevin 2	10.08	12.39	315.90	13.03	+2.68
Macrobrevin 3	12.61	14.54	573.34	14.70	+2.09
Macrobrevin 4	9.34	10.99	141.90	11.03	+1.89