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Molecular docking studies of Calotropis gigantea phytoconstituents against Staphylococcus aureus tyrosyl-tRNA synthetase protein

Journal of Bacteriology & Mycology: Open Access
Md Amjad Beg, Shagufta Ansari, Fareeda Athar

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The current study reports Calotropis gigantea (C. gigantea) commonly known as milk weed contains phytoconstituents that have various medicinal properties. In Present study, Molecular docking analysis was also carried out to validate the anti-bacterial potential of these phytoconstituents. The reported previous studies of C. gigantea essential oil extract showed the GC-MS analysis and its screening found occurrence of nineteen compounds with different biological activity. The docking studies of C. gigantea phytoconstituents against S. aureus tyrosyl-tRNA synthetase (PDB ID: 1JIJ) found that it plays an essential role in protein synthesis by producing charged tRNAs. In docking analysis out of nineteen, there are seven compounds which shows highest docking score range -6.8 to -6.3 which are namely 2,4-dimethylacetophenone; 2-Methoxy-4-vinylguaiacol; 3-Phenyl-2-propenoic_acid; 5-Methyl-2,4-diisopropylphenol; Eugenol; α-Terpineol, L-Tyrosine_Methyl_ester. The docking analysis showed that all the nineteen compounds showed in range of -4.5 to -6.8 Kcal/mol docking energy. The L-Tyrosine_Methyl_ester docking energy -6.7, showing the maximum hydrogen bond interaction with TYR36, ASP40, ASP80 and GLN19. Thus, these studies might be beneficial for stretching information about an untouched site of this topic that will be helpful in declining this infection.


Calotropis gigantea, Staphylococcus aureus, tyrosyl-tRNA synthetase, molecular docking