Medicinal Chemistry Research

, Volume 19, Issue 2, pp 177–185 | Cite as

QSAR modeling of some substituted benzimidazole as Angotensin II AT1 receptor antagonist

Original Research
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Abstract

A quantitative structure activity relationship (QSAR) analysis of a set 33 benzimidazole analogues as angiotensin (AT) II AT1 receptor antagonists was performed to explore substitutional requirements for a favorable receptor drug interaction. The QSAR models were generated by using Fuzita ban analysis and Hansch analysis. Stepwise regression was performed to derive a predictive model. The predictive ability of the model developed was assessed by using a test set of 11 compounds. The internal (correlation coefficient r 2) and external consistency (predictive r 2) of the final Hansch QSAR model were 0.68 and 0.46, respectively. The internal (correlation coefficient r 2) consistency of the Fujita-ban model was 0.572 and CH2COOH group at the seventh position is significant in increasing AII antagonistic activity. Ovality (Steric), Lumo and total energy (electronic), and Bend energy (thermodynamic) are significant descriptors that govern the AII antagonistic activity.

Keywords

Quantitative structure activity relationship Angiotensin II antagonist AT1 and AT2 receptor Sartan Hypertension Hansch analysis Fuzita-ban 
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Notes

Acknowledgements

Anurekha Jain is thankful to The Head, School of Pharmacy DAVV, Indore, for providing the facility to work and Cambridge Soft Corporation, Cambridge MA, USA, for providing ChemOffice Software (2004). The authors also thank the anonymous reviewers whose valuable comments and suggestions greatly helped to improve the manuscript.

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Copyright information

© Birkhäuser Boston 2009

Authors and Affiliations

  1. 1.B. R. Nahata College of PharmacyMandsaurIndia
  2. 2.School of PharmacyDAVVIndoreIndia

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