In silico-assisted identification of α-amylase inhibitor from the needle oil of Pinus tabulaeformis Carr.

The essential oil of Pinus tabulaeformis Carr. needle has extensive bioactivities. However, due to the low-polarity and complex compositions, it is difficult to understand the specific active ingredients. The present investigation was to identify the chemical compositions responsible for the activity of PTNO. A simple and efficient method combined GC–MS with molecular docking was developed and established. As a result, thirty-two compounds were identified by GC–MS, and longifolene with a high affinity for α-amylase was screened by molecular docking. The activity of longifolene was proofed by the experiment in vitro. Its IC 50 against α-amylase was 79.85   ±   0.23   μg/mL, which indicated that it possessed the potential activity against α-amylase. All of results suggested that the present method screened the active composition from the needle oil of Pinus tabulaeformis effectively. The present strategy also can facilitate the discovery of the active compounds from herbal medicine.