Konstruksi dan Validasi Protokol Skrining Virtual Berbasis Struktur dengan Kode PDB 3MQE, 3NTG, dan 3LN0 untuk Penemuan Inhibitor Siklooksigenase-2 (COX-2)

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)

Jurnal Ilmu Kefarmasian Indonesia
Vol 12 No 1 (2014): JIFI

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