The importance of ARG513 as a hydrogen bond anchor to discover COX-2 inhibitors in a virtual screening campaign
Penulis/Author
Dr. apt. Nunung Yuniarti, S.F., M.Si. (1); Prof. Dr. apt. Zullies Ikawati. (2); Enade Perdana Istyastono (3)
Tanggal/Date
7 2011
Kata Kunci/Keyword
Abstrak/Abstract
Structure-based virtual screening (SBVS) protocols were developed to find cyclooxygenase-2 (COX-2) inhibitors using the Protein-Ligand ANT System
(PLANTS) docking software. The directory of useful decoys (DUD) dataset for COX-2 was used to retrospectively validate the protocols; the DUD consists of 426
known inhibitors in 13289 decoys. Based on criteria used in the article describing DUD datasets, the default protocol showed poor results. However, having
ARG513 as a hydrogen bond anchor increased the quality of the SBVS protocol. The modified protocol showed results that could be well considered, with a
maximum enrichment factor (EFmax) value of 32.2.
