Structure identification Inhibitors designing against HGPRTase: By Insilico, SAR and ADME/Tox prediction

Ansari, Md Yousuf, Sahoo, Ganesh Chandra, Das, Pradeep

ISBN 10: 3659303909 / ISBN 13: 9783659303906

Published by LAP LAMBERT Academic Publishing, 2012

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Bibliographic Details

• Title: Structure identification Inhibitors designing against HGPRTase: By Insilico, SAR and ADME/Tox prediction
• Publisher: LAP LAMBERT Academic Publishing
• Publication Date: 2012
• Language: English
• ISBN 10: 3659303909
• ISBN 13: 9783659303906
• Binding: Paperback
• Condition: Like New
• Book Type: book

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Synopsis

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

About the Author

As a Pharmacoinformatician, I believe that post-graduate studies would provide me with the opportunities to attend advanced courses and be the stepping stone to my career in research from Post-graduate (MS and Ph.D.) study at National Institute of Pharmaceutical Education and Research (NIPER) holds this promise for me.