Screening of the potential α-amylase inhibitor in essential oil from Cedrus deodara cones

Abstract The present study was performed to screen the α-amylase inhibitor in the essential oil from Cedrus deodara cones. For this purpose, a fast and efficient method based on GC–MS and molecular docking was established for identification chemical compositions and prediction their activity in the essential oil with the potential α-amylase inhibitory activity. A total of 28 compounds were identified from the essential oil through GC–MS, which were individually docked with α-amylase as the target through molecular docking. Longipinene with the lowest binding energy of −5.93 kcal/mol was completely enfolded in the active site of α-amylase, which indicated that longipinene possessed the potential α-amylase inhibitory activity. The experimental verification exhibited that longipinene with an IC 50 value of 34.47 ± 0.54 μg/mL, indicating that it is the active ingredient responsible for the activity of this essential oil. The result revealed that the present strategy can facilely screen the active compounds from the complex natural plant extract.