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Nicotinamide Phospho ribosyltransferase (NMPRTase) is an enzyme catalyses the biosynthesis of NAD+. It is generally expressed more in cancerous cell lines. The inhibitors targeted to NMPRTase reduce the cellular NAD+
concentration which results in apoptosis and cell death, hence can be used to treat cancer. These inhibitors could also target the NAD+
dependent enzymes like sirtuins indirectly, which were implicated in many diseases like diabetes, neurodegeneration and inflammation.
Thus designing inhibitors to NMPRTase would be a good strategy to treat various disorders. In the present work, crystal structure
of NMPRTase (2GVJ) with 2.1 A
resolution, was employed for the energy based pharmacophore model generation for the crystal
ligand (FK866) and virtual screening was carried out using Glide docking (Schrodinger). Commercial databases were used for
virtual screening.Top30 potential hits were shortlisted by comparing pharmaophore fitness, docking score and hydrogen bonds
with crystal ligand. These top hits are the potential lead compounds for treating cancer and other disorders.
Venkat Koushik Pulla has completed his MSc from Sheffield Hallam University, UK. Currently he is doing PhD in Bits Pilani, Hyderabad campus. His
area of interest is to design and screen the lead compounds targeted to cancer.
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