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Nepeta taxa are popular plants and sources of traditional Turkish medicine. Chemical constituents in the essential oils (EOs) hydrodistilled from above‐ground parts of Nepeta aristata (NA), N. baytopii (NB), N. italica (NI), N. nuda (NN), and N. stenantha (NS) were determined using GC‐MS. The pharmacological activities of EOs, such as biological activities, were evaluated in vitro. DNA protection activities of NS‐EO were found to be the most effective. The NA‐EO, NI‐EO, and NS‐EO were more potent urease inhibitors, while the NS‐EO exhibited potent AChE inhibitors. Their molecular docking, molecular dynamics and enzyme inhibition results were compatible with the major components. Furthermore, MolDock and binding affinity results were found to be high. Moreover, AChE‐tau‐cadinol, BChE‐tau‐cadinol and tyrosinase‐Caryophyllene oxide complexes showed stability when simulated for 100 ns, with high …