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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.<\/jats:p>\n          <\/jats:sec>\n          <jats:sec>\n            <jats:title>Results<\/jats:title>\n            <jats:p>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 IC<jats:sub>50<\/jats:sub> values were investigated. The structures of the three compounds show no resemblance with previously discovered PAD4 inhibitors, nor with existing drugs for RA treatment.<\/jats:p>\n          <\/jats:sec>\n          <jats:sec>\n            <jats:title>Conclusion<\/jats:title>\n            <jats:p>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.<\/jats:p>\n          <\/jats:sec>","DOI":"10.1186\/1471-2105-13-s17-s4","type":"journal-article","created":{"date-parts":[[2019,12,11]],"date-time":"2019-12-11T02:00:06Z","timestamp":1576029606000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":26,"title":["Discovery of a new class of inhibitors for the protein arginine deiminase type 4 (PAD4) by structure-based virtual screening"],"prefix":"10.1186","volume":"13","author":[{"given":"Chian Ying","family":"Teo","sequence":"first","affiliation":[]},{"given":"Steven","family":"Shave","sequence":"additional","affiliation":[]},{"given":"Adam Leow","family":"Thean Chor","sequence":"additional","affiliation":[]},{"given":"Abu Bakar","family":"Salleh","sequence":"additional","affiliation":[]},{"given":"Mohd Basyaruddin Bin","family":"Abdul Rahman","sequence":"additional","affiliation":[]},{"given":"Malcolm D","family":"Walkinshaw","sequence":"additional","affiliation":[]},{"given":"Bimo A","family":"Tejo","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2012,12,13]]},"reference":[{"issue":"1","key":"5468_CR1","doi-asserted-by":"publisher","first-page":"34","DOI":"10.1111\/j.0105-2896.2009.00850.x","volume":"233","author":"N Wegner","year":"2010","unstructured":"Wegner N, Lundberg K, Kinloch A, Fisher B, Malmstrom V, Feldmann M, Venables PJ: Autoimmunity to specific citrullinated proteins gives the first clues to the etiology of rheumatoid arthritis. 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