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

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

 
9783659303906: Structure identification Inhibitors designing against HGPRTase: By Insilico, SAR and ADME/Tox prediction
Couverture souple
ISBN 10 : 3659303909 ISBN 13 : 9783659303906
Editeur : LAP LAMBERT Academic Publishing, 2012

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

Les informations fournies dans la section « Synopsis » peuvent faire référence à une autre édition de ce titre.

Présentation de l'éditeur

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

Biographie de l'auteur

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.

Les informations fournies dans la section « A propos du livre » peuvent faire référence à une autre édition de ce titre.

Éditeur
LAP LAMBERT Academic Publishing
Date d'édition
2012
Langue
anglais
ISBN 10 
3659303909
ISBN 13 
9783659303906
Reliure
Broché
Nombre de pages
108
Coordonnées du fabricant
non disponible
Personne responsable
KreGa Onlinehandel GmbH
4950000000000
info@krega-onlinehandel.de

Birkenweg 31
Brakel
33034
Allemagne