Molecular docking study of active phytocompounds from the methanolic leaf extract of vitex negundo against cyclooxygenase-2

Abstract

The aim of the study is to identify the phytocompounds with anti-inflammatory properties from the methanolic leaf extract of Vitex negundo and also to find the inhibitors of cyclooxygenase-2 (COX-2) enzyme through molecular docking. GC-MS was performed for the methanolic leaf extract of V. negundo. Various phenolic phytocompounds were identified through GC-MS. This Study has illustrated the binding of four biologically active compounds from the methanolic extract of V. negundo against the inflammation associated target COX-2 enzymes. The binding energy is evaluated through docking studies of the ligand with the target protein 6COX_A. These Phytochemical compounds have a good docking score and glide energy. Based on the results, binding energy was compared with the known COX-2 inhibitory compounds namely aspirin and ibuprofen. It is understood that these phytochemical compounds can be considered as strong inhibitors for COX-2 and possess potential medicinal values with anti-inflammatory properties.

Keywords

• Phytocompounds
• Cyclooxygenase
• COX-2
• Docking studies