Virtual Screening and Bonding Mode Elucidation of Curcumin Analogue in Cyclooxygenase-2 Enzyme Using EE_COX2_V.1.0 Protocol

Penulis

  • ESTI MUMPUNI UNIVERSITAS GADJAH MADA ,
  • ARIEF NURROCHMAD UNIVERSITAS GADJAH MADA ,
  • UMAR ANGGARA JENIE UNIVERSITAS GADJAH MADA ,
  • HARNO DWI PRANOWO UNIVERSITAS GADJAH MADA ,

Kata Kunci:

Penapisan virtual, inhibitor, COX-2

Abstrak

Curcumin is the yellow colored phenolic compounds contained in Curcuma longa. Curcumin is known to have biological activity as an inhibitor of some metabolic enzymes. The structure modification of curcumin has been done in many ways. In this research, virtual screening and bonding mode elucidation of curcumin analogue were done using EE_COX2_V.1.0 as validated structure based virtual screening (SBVS) protocol. Docking simulations were done using a variety of integrated applications such as, SPORES, PLANTS, BKchem, OpenBabel and Pymol which are able to identify cyclooxygenase-2 (COX-2) inhibitor substances. From the virtual screening using EE_COX2_V.1.0 protocol, demetoxicurcumin with 3 active amino acid residues and 1,7-bis(3-metoxiphenyl)-1,6-heptadiene-3,5-dion with 6 amino acid residues were obtained as active COX-2 inhibitors.

Referensi

Unduhan

Diterbitkan

2017-09-23

Terbitan

Vol 13 No 2 (2015): JIFI

Bagian

Articles

Lisensi

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