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In the present study was to determine the anti-inflammatory activity of the aqueous extract of the bark and root of <i>Myrica esculenta</i> and their active phytoconstituents through <i>in vitro</i> and <i>in silico</i> studies. The bioactive phytoconstituent of <i>Myrica esculenta</i> was determined by GC-MS spectroscopy techniques. After that, total phenolic and flavonoid content of both bark and root extract was determined. Furthermore, <i>in vitro</i> 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 <i>Myrica esculenta</i> 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.