Natural Chemical Entities as Bioactive Moiety from Weaver Ant, Oecophylla smaragdina: An In Vitro and In-silico Study

Background: Since time immemorial, the ethnic community of Mayrubhanj District, Odisha, India has preferred Olecophylla smaragdina as traditional medicine for their multiple ailments. Hence, the objective of this investigation is to scientifically examine the myth behind ethno-zoological claims using chemometric analysis as well as in vitro and in silico study. Materials and 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 were 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 and 9-octadecenamide are some important bioactive constituents identified through GCMS analysis. The hexane extract was found to have 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 the identified compound Octadecanoic acid towards Tyrosol-t RNA synthetase of staphylococcus aureus (PDB ID: 1JIK). Conclusion: Interestingly, this is probably the first report that obtained bioactive molecules from O. smaragdina showing the binding site identification to carry out molecular docking studies, and better affinity to bind with suitable targeted moiety.