The importance of ARG513 as a hydrogen bond anchor to discover COX-2 inhibitors in a virtual screening campaign

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...

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Detalles Bibliográficos
Autores principales: Yuniarti, Nunung, Ikawati, Zullies, Istyastono, Enade Perdana
Formato: Texto
Lenguaje:English
Publicado: Biomedical Informatics 2011
Materias:
Hypothesis
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3092952/
https://www.ncbi.nlm.nih.gov/pubmed/21572885
Descripción
Sumario: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.

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