Construction and Validation of Virtual Screening Based on Code Structure of PDB3MQE, 3NTG, and 3LN0 To Discover Cyclooxygenase Inhibitor-2 (COX-2)

Authors

  • ESTI MUMPUNI UNIVERSITAS PANCASILA ,
  • ARGUN WIDARSA UNIVERSITAS PANCASILA ,
  • YANTI SUSILAWATI UNIVERSITAS PANCASILA ,
  • OISAN OISAN UNIVERSITAS PANCASILA ,
  • ARIEF NURROCHMAD UNIVERSITAS GADJAH MADA ,
  • HARNO DWI PRANOWO UNIVERSITAS GADJAH MADA ,
  • UMAR ANGGARA JENIE UNIVERSITAS GADJAH MADA ,
  • ENADE PERDANA ISTYASTONO UNIVERSITAS SANATA DHARMA ,

Keywords:

protocols, virtual screening, inhibitor, COX-2

Abstract

Cyclooxygenase-2 (COX-2) inhibitors are high demand drugs in the market. However, available COX-2 inhibitors nowadays have many side effects. Therefore, there is still a need to develop more potent selective COX-2 inhibitors and one of the method that has been prove the effectivity and eficiency for new drugs research is in silico. Structure-based virtual screening (SBVS) protocols were developed to find COX-2 inhibitors using the Protein-Ligand ANT System (PLANTS) docking software, SPORES, BKChem and Open Babel. The directory of useful decoys (DUD) dataset for COX-2 was used to validate the protocols retrospectively; the DUD consist of 426 known COX-2 inhibitors and 13289 decoys. Based on criteria value of EF20% and EFmax used in the article from Huang et al (2006) and Yuniarti et al (2011), two validated protocol, AYO_COX2_v.1.1 and AYO_COX2_v.1.2 , showed good results

References

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Published

2014-04-30

Issue

Vol. 12 No. 1 (2014): JIFI

Section

Articles

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