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

Abstract

The aim of the study is to identify the phytocompounds with antiinflammatory 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 antiinflammatory properties.

Identification of Putative Plant Based Antiviral Compounds to Fight Against SARS-CoV-2 Infection

“…Further, the X-ray structure analysis cannot distinguish between O and NH2 ionization and hence the terminal amide groups may get misaligned and the tautomeric states may also unassigned. Therefore, the raw PDB protein structure should be prepared in an appropriate manner for molecular docking (Murugesan et al, 2014). Hence, the retrieved X-ray crystal structure was prepared and energy minimization was done to stabilize the structure for performing docking analysis.…”