Published January 31, 2022
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Table 3 in Polyketide-derived macrobrevins from marine macroalga-associated Bacillus amyloliquefaciens as promising antibacterial agents against pathogens causing nosocomial infections
Authors/Creators
- 1. * & Marine Bioprospecting Section of Marine Biotechnology Division, Central Marine Fisheries Research Institute, Ernakulam North, P. B. No. 1603, Cochin, Kerala State, India
Description
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/ |
|---|---|---|---|---|---|
| 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 |
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.
Notes
Published as part of Chakraborty, Kajal, Kizhakkekalam, Vinaya Kizhakkepatt & Joy, Minju, 2022, Polyketide-derived macrobrevins from marine macroalga-associated Bacillus amyloliquefaciens as promising antibacterial agents against pathogens causing nosocomial infections, pp. 10 in Phytochemistry (112983) 193 on page 10, DOI: 10.1016/j.phytochem.2021.112983, http://zenodo.org/record/8235151
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