The oxidant, cholinesterase, and carbonic anhydrase inhibitions of essential oils and their major compounds of Leiotulus dasyanthus and molecular docking studies of α-pinene and δ-3-carene were evaluated in this study. Phenolic constituents and antioxidant activity of samples were determined by Folin-Ciocalteuâs, DPPH, and TBA processes. Cholinesterase inhibition effect was evaluated through Ellmanâs method. GC-FID and GC/MS were used for analysing of essential oils. The root oil got the highest total phenolic content (898.87 mg/g). The utmost activity was shown flower oil (29.31 μg/mL) in the DPPH test. The root oil indicated considerable inhibition towards acetylcholinesterase (21.92%) and butyrylcholinesterase (91.33%) enzymes, respectively. α-pinene and δ-3-carene indicated high acetylcholinesterase inhibitory activity (66.44 and 48.71%, respectively). Cytosolic hCA I and II isoenzymes were influentially inhibited by flower and aerial part oils with 1.694 and 1.677 µM IC50 values, respectively. 1-Dodecanol (7.8%); β-pinene (63.3%), α-pinene (20.5%); octyl acetate (14.7%); hexyl octanoate (55.1%) were characterized as principle compounds of aerial parts, roots, flowers, and fruits respectively.