High throughput virtual screening based discovery of dengue protease inhibitor

Sounak Bagchi, Uzma Alia, Faiz Mohammad, Mohd Usman Mohd Siddique

Abstract


High throughput virtual screening (HTVS) has been proved a successful tool for getting LEADs in drug design and discovery. In an attempt to design new Dengue protease inhibitors, we performed HTVS using Zinc13 database containing 13,195,609 drug-like molecules. ZINC42678127 was identified as potential HIT against Dengue protease. It’s shape and electrostatic complimentary was found to be 0.608 and 0.078, respectively. Qikprop analysis of the compound complied with the Rule of Five (Ro5) and other drug- likeliness properties. Binding mode analysis of docked conformer of ZINC42678127, displayed favorable interaction with the active site residues of DENV protease. The identified HIT has a potential to become a LEAD against Dengue protease.

Keywords


Dengue, Serine protease, NS2B/NS3, HTVS, Binding mode analysis

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References


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DOI: http://dx.doi.org/10.14805/jphchem.2017.art92

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