Combinatorial screening of COX-2 inhibitors from Chinese herbs based on multiple structure-based pharmacophores

摘要

Ten structure-based pharmacophore models of Cyclooxygenase 2 (COX-2) inhibitors were generated by LigandScout based on COX-2 inhibitor complexes from the Protein Data Bank (PDB). The potential COX-2 inhibitors were identified from traditional Chinese medicine with the method of combinatorial screening with ten models. Based on the screening results of MDDR and the metrics of E, A% and comprehensive appraisal index (CAI), the threshold of hit frequency of molecules was defined and used to identify the active molecules from Chinese herbs. The molecules hit by not less than six pharmacophore models were taken as the screening objects of COX-2 inhibitor, and 1103 molecules were obtained.