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Toxins 2017, 9(11), 341;

Can Inhibitors of Snake Venom Phospholipases A2 Lead to New Insights into Anti-Inflammatory Therapy in Humans? A Theoretical Study

Department of Chemistry, Federal University of Lavras, P.O. Box 3037, 37200-000 Lavras, MG, Brazil
Biomedical Research Center, University Hospital Hradec Kralove, 500 05 Hradec Kralove, Czech Republic
Center for Basic and Applied Research, Faculty of Informatics and Management, University of Hradec Kralove, Rokitanskeho 62, 500 03 Hradec Kralove, Czech Republic
Author to whom correspondence should be addressed.
Academic Editor: Steve Peigneur
Received: 24 September 2017 / Revised: 20 October 2017 / Accepted: 21 October 2017 / Published: 25 October 2017
(This article belongs to the Special Issue Toxins in Drug Discovery and Pharmacology)
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Human phospholipase A2 (hPLA2) of the IIA group (HGIIA) catalyzes the hydrolysis of membrane phospholipids, producing arachidonic acid and originating potent inflammatory mediators. Therefore, molecules that can inhibit this enzyme are a source of potential anti-inflammatory drugs, with different action mechanisms of known anti-inflammatory agents. For the study and development of new anti-inflammatory drugs with this action mechanism, snake venom PLA2 (svPLA2) can be employed, since the svPLA2 has high similarity with the human PLA2 HGIIA. Despite the high similarity between these secretory PLA2s, it is still not clear if these toxins can really be employed as an experimental model to predict the interactions that occur with the human PLA2 HGIIA and its inhibitors. Thus, the present study aims to compare and evaluate, by means of theoretical calculations, docking and molecular dynamics simulations, as well as experimental studies, the interactions of human PLA2 HGIIA and two svPLA2s, Bothrops toxin II and Crotoxin B (BthTX-II and CB, respectively). Our theoretical findings corroborate experimental data and point out that the human PLA2 HGIIA and svPLA2 BthTX-II lead to similar interactions with the studied compounds. From our results, the svPLA2 BthTX-II can be used as an experimental model for the development of anti-inflammatory drugs for therapy in humans. View Full-Text
Keywords: experimental model; svPLA2; vanillic acid experimental model; svPLA2; vanillic acid

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Sales, T.A.; Marcussi, S.; da Cunha, E.F.F.; Kuca, K.; Ramalho, T.C. Can Inhibitors of Snake Venom Phospholipases A2 Lead to New Insights into Anti-Inflammatory Therapy in Humans? A Theoretical Study. Toxins 2017, 9, 341.

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