Abstract
Salmonella typhimurium is a severe threat to human life. The treatment became more difficult with the emergence of multidrug resistance. In the present in silico study, a novel drug target l-asparaginase was tested against three ligands eucalyptol, sabinene, and cinnamaldehyde, major components of cardamom, nutmeg, and cinnamon, respectively. The lowest docking score was obtained for sabinene followed by eucalyptol and cinnamaldehyde i.e. −5.648, −3.939 and −3.469. The docking score of sabinene is also better than the standard drug, Ciprofloxacin (−4.661) and natural substrate l-asparagine (−5.497). The amino acid residues involved in interactions inside the binding pocket are threonine 115 and threonine 35. The ADMET profile studied, also suggests the potency of the test ligands as a drug candidate. The results suggest they could be safe alternatives of chemical compounds to treat infections and combat multidrug-resistant bacteria.
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Authors are thankful to National Institute of Technology, Raipur (CG), India for providing the facility, space and resources for this work.
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Vimal, A., Pal, D., Tripathi, T. et al. Eucalyptol, sabinene and cinnamaldehyde: potent inhibitors of salmonella target protein l-asparaginase. 3 Biotech 7, 258 (2017). https://doi.org/10.1007/s13205-017-0891-6
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DOI: https://doi.org/10.1007/s13205-017-0891-6