Computer-aided identification of natural lead compounds as cyclooxygenase-2 inhibitors using virtual screening and molecular dynamic simulation

•The pharmacophore hypothesis AAHRRR.41 was identified as best model for virtual screening.•3D-QSAR, molecular docking and molecular dynamic simulation were used to identify and confirm the best natural lead compounds as potential COX-2 inhibitors.•The natural compound UNPD100208 revealed high affinity and good stability in the active site of COX-2 based on several parameters such as Potential energy, RMSD, RMSF.