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

Enade Perdana Istyastono

doi:10.24071/jpsc.00698

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

Enade Perdana Istyastono^(1*),

(1) Faculty of Pharmacy, Sanata Dharma University, Yogyakarta
(*) Corresponding Author

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 Lipinskis 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

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References

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DOI: https://doi.org/10.24071/jpsc.00698