Abstract

In this study, the anti-typhoid activity of Terminalia chebula (Myrobalan), referred to as the ‘King of Medicine in Ayurveda, was verified using a promising, novel method known as In-silico molecular docking technique. The dried fruits of the myrobalan were powdered, extracted, and observed for secondary metabolites, followed by the anti-larvicidal activity towards Culex quinquefasciatus (mosquitoes) and the anti-salmonella activity of Salmonella Typhimurium ATCC 14028 (causing typhoid fever in mice). The ethyl acetate extracts actively showed inhibition in growth in the experimental setup. Further, to justify the anti-salmonella activity, a GC-MS was performed for better profiling of the ethyl acetate extract of myrobalan in terms of active compounds. A complex mixture of 9 bioactive compounds, many of them were present in traces; however, Borane-methyl Sulfide complex (40.084%), Methyl hydrogen Disulfide (52.779%), Disulfide, methyl (Methylthio) methyl (19.342%), Ethene, (Methylsulfinyl)-(16.957%) were pinned as most versatile compounds. The compounds with higher retention time in GC-MS were selected for the molecular docking studies. The In-silico docking confirmed the role of the bioactive molecule present in Terminalia chebula as a potential compound for treating typhoid fever by successfully outlining the active bonding between the active compound with the 2YM0 protein receptor from Salmonella typhimurium.

Keywords: In-silico molecular docking; typhoid fever; Terminalia chebula; Salmonella typhimurium; Culex quinquefasciatus; metabolite profiling