Background: Since time immemorial the ethnic community of Mayrubhanj District, Odisha, India has preferred to
Olecophylla smaragdina as traditional medicine for their multiple ailments. Hence, the objective of the investigation is to
scientifically examine the myth behind ethno-zoological claims using chemometric analysis as well as in vitro and in silico study.
Methods: The maceration method was used for the extraction of O. smaragdina using hexane and methanol. In this study,
various bioactive compounds of O. smaragdina were identified through GC MS analysis followed by an antimicrobial
activity. The species was further studied for their binding modes for in silico inhibition of a choice of bacterial proteins
using Biovia Discovery studio software.
Results: Tetradecanoic acid, hexadecanoic acid, methyl ester, hexadecenoic acid, n-hexadecanoic acid, 9-octadecenoic acid,
methyl ester, oleic acid, 9-octadecenamide are some important bioactive constituents identified through GCMS analysis.
The hexane extract was found to be maximum inhibitory activity against Staphyllococus aureus. The % inhibitory activity
of hexane and methanolic extract against S. aureus at a concentration of 400 μg/mL was found to be 90 and 83%,
respectively. The high inhibitory capacity of the n-hexane extract was comparable to the standard drug Gentamycin which
further supported the high receptor binding affinity of identified compound Octadecanoic acid towards Tyrosol-t RNA
synthetase of staphylococcus aureus (PDB ID: 1JIK).
Conclusion: Interestingly, this is probably the first report that the obtained bioactive molecules from O. smaragdina showed
that binding site identification to carry out molecular docking studies and results showed that the better affinity to bind with
suitable targeted moiety.