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Title |
The importance of ARG513 as a hydrogen bond anchor to discover COX-2 inhibitors in a virtual screening campaign
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Authors |
Nunung Yuniarti1, Zullies Ikawati1, Enade Perdana Istyastono2* |
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Affiliation |
1Department of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Universitas Gadjah Mada, Yogyakarta, Indonesia; 2Molecular Modeling Division MOLMOD.ORG, Pharmaceutical Technology Laboratory, Universitas Sanata Dharma, Yogyakarta, Indonesia
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enade@usd.ac.id; *Corresponding author
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Phone |
+62-274-883037
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Fax |
+62-274-886529
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Article Type |
Hypothesis
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Date |
Received March 15, 2011; Accepted April 25, 2011; Published May 07, 2011
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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.
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Keywords |
virtual screening, cyclooxygenase-2, docking
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Citation |
Yuniarti et al. Bioinformation 6(4): 164-166 (2011) |
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Edited by |
P Kangueane
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ISSN |
0973-2063
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Publisher |
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License |
This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License. |