GC-MS Based Metabolite Profiling, and Anti-Inflammatory Activity of Aqueous Extract of Myrica esculenta through In Vitro and In Silico Approach

In the present study was to determine the anti-inflammatory activity of the aqueous extract of the bark and root of Myrica esculenta and their active phytoconstituents through in vitro and in silico studies. The bioactive phytoconstituent of Myrica esculenta was determined by GC-MS spectroscopy techniques. After that, total phenolic and flavonoid content of both bark and root extract was determined. Furthermore, in vitro anti-inflammatory activity was determined in both extracts. The molecular docking analysis determined the binding affinity of bioactive compounds against inflammatory proteins such as COX-1, COX-2, IL-10, and TNF-α. The present study revealed that bark extract of Myrica esculenta has the highest total phenolic and flavonoid content compared with root extract (553.44 ± 18.38 mg GAE/g equivalent and 336.02 ± 8.04 mg quercetin/g equivalent, respectively). Similarly, the bark extract showed good inhibitory activity with 5-LOX and HYA assay (IC50 11.26 ± 3.93 and 21.61 ± 8.27 µg/mL, respectively), but 15-Lox inhibitory assay root extract showed the highest inhibitory activity, IC50 16.95 ± 5.92 µg/mL. The docking result showed that myricetin, arjunolic acid, and myricanone have the highest binding affinity with all inflammatory proteins in respective order: myricetin > arjunolic acid > celecoxib > myricanone > myricitrin > 3-epi-ursonic acid. The MD simulation of COX-1 and myricetin showed the highest stability and low deviation at 310 K through RMSD values (1.07–2.3 Å) as compared with COX-1 and myricitrin (0.193–1.885 Å) and TNF-α and myricanone (1.377 to 3.457 Å), respectively, when analyzed at 100 ns time frame. The extracts and their active constituents showed good anti-inflammatory activity. Further study is essential to define their mechanism of action.