Structure identification Inhibitors designing against HGPRTase
By Insilico, SAR and ADME/Tox prediction
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The present study focuses on HGPRT target inhibitors search based on proteins of purine salvage pathway in Leishmania donovani. For this we had modelled HGPRT protein using comparative modelling and their validated, based on which docking (DS2.0 and GOLD program) calculations were done. In the next step, active sites were explored to allow compounds to dock. Finally, we screened common hits amongst these protein inhibitors and GMP analogous as wel as reported Leishmanial inhibitors. Top compounds were validated and their QSAR and ADME/Tox profiles were also predicted by using TSAR in Discovery...
The present study focuses on HGPRT target inhibitors search based on proteins of purine salvage pathway in Leishmania donovani. For this we had modelled HGPRT protein using comparative modelling and their validated, based on which docking (DS2.0 and GOLD program) calculations were done. In the next step, active sites were explored to allow compounds to dock. Finally, we screened common hits amongst these protein inhibitors and GMP analogous as wel as reported Leishmanial inhibitors. Top compounds were validated and their QSAR and ADME/Tox profiles were also predicted by using TSAR in Discovery studio. Some ligands(acyclovir and pentamidine) have shown good dock score and fitness score in the protein target. Interaction profiles can be further utilized to build computational novel structures. The further work needed to validate the hits molecules in assays and optimize the lead molecules
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