Homology Model of Leishmania Donovani UdpGalactopyranose Mutase Binds Antifungal Compounds in Silico
Journal Title: International Journal for Research in Applied Science and Engineering Technology (IJRASET) - Year 2015, Vol 3, Issue 7
Abstract
UDP-galactopyranose mutase (UGM) is a critical enzyme required for cell wall synthesis and a component of Lipophosphoglycan (LPG) and Glycoinositolphospholipids (GIPL), well known virulent molecules. Absence of UGM in human makes it an ideal drug target for structure based drug design against Leishmania. Since there is no crystal structure record has been found with this protein, a homology modeling was performed in order to create three dimensional structure of L. donovani UGM using SWISS-MODEL server. Further quality of structure was validated using PROCHECK and ERRAT programs which confirms that the structure is reliable. Further the topological analysis was done for the presence of pockets on the surface of proposed homology model of protein using the RaptorX server. Molecular docking was performed with two antifungal compounds 2-(methylthio)-5-[(5-nitro-1,3-thiazol-2-yl)thio]-1,3,4-thiadiazole) and 2-nitro-5-(4-nitroStyryl)furan. Our homology model of L. donovani UGM shows the interaction with antifungal compounds. The predicted binding models of both the compounds show that these bind at the FAD and UDP biding site, which could interfere with the functional aspects of L. donovani UGM enzyme and may subsequently lead to loss of virulence of Leishmania parasites. These observations would provide useful information for the drug designing studies.
Authors and Affiliations
Ankita Srivastava, R K Singh, Deeapk Chandra
Keywords
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