title: The importance of ARG513 as a hydrogen bond anchor to discover COX-2 inhibitors in a virtual screening campaign.
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 (EF(max)) value of 32.2.
authors.forename: Nunung
authors.initials: N
authors.lastname: Yuniarti
authors.forename: Zullies
authors.initials: Z
authors.lastname: Ikawati
authors.forename: Enade Perdana
authors.initials: EP
authors.lastname: Istyastono