GC-MS analysis and in silico molecular docking studies of anti-inflammatory compounds from Thottea barberi (Gamble) Ding Hou root

The plant Thottea barberi (Gamble) Ding Hou is used in traditional medicine system by certain tribes as an ingredient in formulations for gastro intestinal ailments and inflammation. The aim to the study is to evaluate the phytoconstituents of the roots and employ molecular docking techniques to check the potentiality of a future drug. The roots collected were powdered and were utilised for phytochemical screening for secondary metabolites. The sample was subjected to GC-MS analysis and molecular docking technique was employed with aspirin as the target molecule. Screening of the root extracts with various solvents revealed the presence of major phytochemicals. The GC-MS chromatogram revealed the presence of about thirtythree compounds, many of which are terpenes and epiglobulol is seen at the highest percentage. Out of the 33 compounds, 7 were selected for molecular docking studies with COX2 a protein involved in initiating inflammation. The studies revealed that beta elemene have no interaction with the target, while eugenol, epiglobulol and dodecanoic acid interacts with the Aspirin binding site of the target protein COX 2. Eugenol, epiglobulol and dodecanoic acid obtained from roots can replace synthetic drug aspirin with plant derived compounds in future.