دورية أكاديمية
Discovery of a new class of inhibitors for the protein arginine deiminase type 4 (PAD4) by structure-based virtual screening
| العنوان: | Discovery of a new class of inhibitors for the protein arginine deiminase type 4 (PAD4) by structure-based virtual screening |
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| المؤلفون: | Teo Chian, Shave Steven, Thean Chor Adam, Salleh Abu, Abdul Rahman Mohd Basyaruddin, Walkinshaw Malcolm D, Tejo Bimo A |
| المصدر: | BMC Bioinformatics, Vol 13, Iss Suppl 17, p S4 (2012) |
| بيانات النشر: | BMC, 2012. |
| سنة النشر: | 2012 |
| المجموعة: | LCC:Computer applications to medicine. Medical informatics LCC:Biology (General) |
| مصطلحات موضوعية: | Computer applications to medicine. Medical informatics, R858-859.7, Biology (General), QH301-705.5 |
| الوصف: | Abstract Background Rheumatoid arthritis (RA) is an autoimmune disease with unknown etiology. Anticitrullinated protein autoantibody has been documented as a highly specific autoantibody associated with RA. Protein arginine deiminase type 4 (PAD4) is the enzyme responsible for catalyzing the conversion of peptidylarginine into peptidylcitrulline. PAD4 is a new therapeutic target for RA treatment. In order to search for inhibitors of PAD4, structure-based virtual screening was performed using LIDAEUS (Ligand discovery at Edinburgh university). Potential inhibitors were screened experimentally by inhibition assays. Results Twenty two of the top-ranked water-soluble compounds were selected for inhibitory screening against PAD4. Three compounds showed significant inhibition of PAD4 and their IC50 values were investigated. The structures of the three compounds show no resemblance with previously discovered PAD4 inhibitors, nor with existing drugs for RA treatment. Conclusion Three compounds were discovered as potential inhibitors of PAD4 by virtual screening. The compounds are commercially available and can be used as scaffolds to design more potent inhibitors against PAD4. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 1471-2105 |
| العلاقة: | https://doaj.org/toc/1471-2105Test |
| DOI: | 10.1186/1471-2105-13-S17-S4 |
| الوصول الحر: | https://doaj.org/article/914b517a39a04b5e9b2bfe1e2693eb3eTest |
| رقم الانضمام: | edsdoj.914b517a39a04b5e9b2bfe1e2693eb3e |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 14712105 |
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| DOI: | 10.1186/1471-2105-13-S17-S4 |