Title: Virtual screening of approved drugs against purine nucleoside phosphorylase of Schistosoma mansoni

Authors: M. Rama; N.V. Anil Kumar; S. Balaji

Addresses: Manipal Institute of Technology, Department of Chemistry, Manipal University, Manipal 576104, India ' Manipal Institute of Technology, Department of Chemistry, Manipal University, Manipal 576104, India ' Department of Biotechnology, Manipal Institute of Technology, Manipal University, Manipal 576104, India

Abstract: Schistosomiasis is an endemic neglected tropical disease caused by trematodes of the genus Schistosoma. Purine nucleoside phosphorylase (PNP) of purine salvage pathway is essential for recovery of nucleosides in Schistosoma species. Schistosoma mansoni PNP (SmPNP) is well-explored drug target for schistosomiasis. The currently available drugs have adverse effects such as abdominal discomfort, nausea, drowsiness and pyrexia. Hence, there is a need for new compounds exhibiting anti-schistosomal activity with minimal or no side effects. In the present study, virtual screening of approved drugs from Drug Bank was compared against Schistosoma mansoni and human PNPs. Among the approved drugs, 15 molecules were selected based on the interaction scores, out of which 11 drugs interacted with SmPNP and the remaining four interacted with human PNP.

Keywords: schistosomiasis; Schistosoma mansoni; PNP; purine nucleoside phosphorylase; anti-schistosomal agents; drug repurposing; virtual screening; drug screening; approved drugs; tropical diseases; drug targets; drug side effects.

DOI: 10.1504/IJCBDD.2015.073687

International Journal of Computational Biology and Drug Design, 2015 Vol.8 No.4, pp.383 - 400

Received: 02 Jul 2015
Accepted: 24 Aug 2015

Published online: 15 Dec 2015 *

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