In silico molecular docking studies of isolated phytochemicals from the Ledebouria genes as COX-2 inhibitors

Abstract

Ledebouria is a genus of weakly evergreen bulbs in the Hyacinthaceae family. The anti-inflammatory activities of the isolated phytochemicals 1-4 from the bulbs of the Southern African Ledebouria socialis and Ledebouria ovatifolia were evaluated against cyclooxygenase-1 and cyclooxygenase-2 isoenzymes. All the compounds exhibited significant activity against cyclooxygenase-2 at <10 µM. In this report, to study the possible interactions of isolates with the crystal structure of human cyclooxygenase-2 (PDB ID: 5F1A) from the molecular docking studies. Among all compounds, compound 2 exhibited higher COX-2 inhibitory activity (IC50 = 2.87±1.2 µM) was supported by highest docking score of 139.079 in molecular docking studies.