Protein tyrosine phosphatase 1B inhibitory activity of cone oils from Juniperus chinensis cv. Kaizuca and in silico theoretical explanation

Abstract

Juniperus chinensis cv. Kaizuca has extensive pharmacological activities. The cone oils exhibited protein tyrosine phosphatase 1B inhibitory activity in vitro. The IC₅₀ value was 4.49 ± 0.04 μg/mL. A total of 17 compounds were characterised from the cone oils by GC-MS. In order to explain the activity against protein tyrosine phosphatase 1B, the identified compounds from cone oils were individually docked with the protein tyrosine phosphatase 1B protein by virtual molecular docking. As a result, thunbergene was completely wrapped by the active site of protein tyrosine phosphatase 1B, and its binding energy was −6.41 kcal/mol. The result indicated that thunbergene possessed the potential protein tyrosine phosphatase 1B inhibitory activity, which may be responsible for the activity of cone oils.

Keywords:

• Juniperus chinensis cv. Kaizuca
• cone oil
• protein tyrosine phosphatase 1B
• molecular docking