Identification of potentially bioactive compounds from Blumea lacera essential oil by gas chromatography-mass spectroscopy and molecular docking studies for targeting inflammatory bowel disease.

(Burm.f.) DC. (Asteraceae) is used in the traditional system of medicine for the treatment of inflammation or irritable bowel disease (IBD). In this study, was collected from different geographical regions and oil was extracted by hydro-distillation and further chemo-profiled using GC-FID-MS. The major compounds identified were 2,5-dimethoxy--cymene (28.7-0.4%), -caryophyllene (25.5-0.5%), carvotanacetone (24.5-0.4%), chrysanthenone (21.9-9.8%) and 2,6-dimethyl phenol (11.4-1.8%). The constituents of also showed marked qualitative and quantitative variations. The percent chemical similarity was observed to be in the range of 51.7% to 59.2% between the localities. Moreover, molecular modelling, membrane molecular dynamics simulations, target prediction were implemented to decipher the potential targets relevant to IBD. This inferred that all these major compounds could be potential drug moieties for treating IBD in terms of targeting h5HTR3A, thereby substantiating the traditional use of for the treatment of IBD ailments.