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ARGUN WIDARSA
UNIVERSITAS PANCASILA
Biochemistry, Genetics & Molecular Biology Health Professions Medicine & Pharmacology Public Health

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Konstruksi dan Validasi Protokol Skrining Virtual Berbasis Struktur dengan Kode PDB 3MQE, 3NTG, dan 3LN0 untuk Penemuan Inhibitor Siklooksigenase-2 (COX-2) ESTI MUMPUNI; ARGUN WIDARSA; YANTI SUSILAWATI; OISAN OISAN; ARIEF NURROCHMAD; HARNO DWI PRANOWO; UMAR ANGGARA JENIE; ENADE PERDANA ISTYASTONO
JURNAL ILMU KEFARMASIAN INDONESIA Vol 12 No 1 (2014): JIFI
Publisher : Fakultas Farmasi Universitas Pancasila

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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
Co-Authors ARIEF NURROCHMAD Enade Perdana Istyastono Esti Mumpuni Harno Dwi Pranowo OISAN OISAN Umar Anggara Jenie YANTI SUSILAWATI