Linalool (LIN) has some important neuropharmacological activities, including anxiolytic and sedative effects. It is also clear that it protects experimental animals from convulsions and Alzheimer's disease. On the other hand, caffeine (CAF) and sclareol (SCL) have neurostimulatory potential. This study evaluates the sedative effect and possible molecular mechanisms of CAF with LIN and/or SCL through in vivo and in silico studies. For this, CAF (10 mg/kg) alone or with LIN (50 mg/kg) and/or SCL (10 mg/kg) was intraperitoneally (i.p.) treated before thirty minutes of thiopental sodium (TS) injection (40 mg/kg, i.p.) to the mice and observed for latency and duration of sleep up to 4 h. To understand the possible action mechanisms of these drugs, we also performed molecular docking and pharmacokinetics profile studies with gamma-aminobutyric acid (GABA