accidental interaction between pdz domains and diclofenac revealed by nmr-assisted virtual screening

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ID: 136669
2013
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Abstract
In silico approaches have become indispensable for drug discovery as well as drug repositioning and adverse effect prediction. We have developed the eF-seek program to predict protein–ligand interactions based on the surface structure of proteins using a clique search algorithm. We have also developed a special protein structure prediction pipeline and accumulated predicted 3D models in the Structural Atlas of the Human Genome (SAHG) database. Using this database, genome-wide prediction of non-peptide ligands for proteins in the human genome was performed, and a subset of predicted interactions including 14 PDZ domains was then confirmed by NMR titration. Surprisingly, diclofenac, a non-steroidal anti-inflammatory drug, was found to be a non-peptide PDZ domain ligand, which bound to 5 of 15 tested PDZ domains. The critical residues for the PDZ–diclofenac interaction were also determined. Pharmacological implications of the accidental PDZ–diclofenac interaction are further discussed.
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kinoshita2013moleculesaccidental Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Kengo Kinoshita;Hidekazu Hiroaki;Motonori Ota;Takeshi Tenno;Natsuko Goda;Yoshitaka Umetsu
Journal Journal of ethnopharmacology
Year 2013
DOI
10.3390/molecules18089567
URL
http://www.mdpi.com/1420-3049/18/8/9567
Keywords
non-steroidal anti-inflammatory drug drug repositioningorganic chemistry

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