The article presents a study which aims to employ molecular modeling and physicochemical characterization of encapsulation of citral isomers in extracted lemongrass oil with cyclodextrins (CDs). It also examines the release rate constants and release time course of citral in the lemongrass oil. Result reveals that the most favorable complex formation governing between citrals in lemongrass oil and CDs were found at a 1:2 mole ration for all CDs.