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Multitarget inhibitors for TryS, TryR and TryP in Leishmania donovani   VIKAS GAUTAM,Ganesh C. Sahoo and Pradeep Das

Multitarget inhibitors for TryS, TryR and TryP in Leishmania donovani

108 страниц. 2012 год.
LAP Lambert Academic Publishing
The present study focuses on multi target inhibitors search based on proteins of Trypanothione pathway. For this we had modelled TryS, TryR and TryP proteins using Homology modelling and validated, based on which docking calculations were done. In the next step, active sites were explored to allow compounds to dock. Finally, we screened common hits amongst these protein targets. Top compounds were validated and their ADME profiles were also predicted. Some ligands shown good Glide Gscore in all three protein Targets. Interaction profiles can be further utilized to build computational novel structures. The further work needed to fit the hits molecules in assays to validate hits and refine or optimize the hit molecules.
 
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