VIRTUAL SCREENING CAMPAIGNS ON ISOFLAVONES TO DISCOVER POTENT CYCLOOXYGENASE-2 INHIBITORS

Abstract

By employing recently published structure-based virtual screening (SBVS) to identify potent cyclooxygenase-2 (COX-2) inhibitors, all isoflavones collected by ZINC15 database were virtually screened. There were 3371 isoflavones in ZINC15 database and 1356 compounds out of them met the Lipinski’s rule of 5. Notably, only 3 isoflavones out of those 1356 compounds were identified as potent COX-2 inhibitors.

Keywords

• virtual screening
• isoflavone
• ZINC15 database
• cyclooxygenase-2