Journal of Molecular Modeling

, Volume 15, Issue 12, pp 1447–1462

An ab initio quantum mechanical drug designing procedure: application to the design of balanced dual ACE/NEP inhibitors

Original Paper

DOI: 10.1007/s00894-009-0500-7

Cite this article as:
Rao, N.K., Yadav, A. & Kumar Singh, S. J Mol Model (2009) 15: 1447. doi:10.1007/s00894-009-0500-7


This article describes in a sequential fashion how ab initio quantum mechanical methods can be applied to study the pharmacophoric features of drugs. It also describes how accurate drug–receptor interaction calculations can guide the careful design of balanced dual inhibitors, which form an important class of second generation drugs. As an example, the authors have chosen balanced inhibitors of angiotensin converting enzyme/neutral endopeptidase (ACE/NEP) as modern antihypertensive drugs. A unified, accurate, in silico design approach is presented, encompassing all steps from pharmacophore derivation to complete understanding of mechanistic aspects leading to drug design.


Lisinopril docked in angiotensin converting enzyme (ACE) model


Ab initio Drug–receptor interaction ACE/NEP dual inhibitor ACE receptor model Modern antihypertensive 

Supplementary material

894_2009_500_MOESM1_ESM.doc (259 kb)
Suppl. 1Different optimised conformations of Enalaprilat (DOC 259 kb)
894_2009_500_MOESM2_ESM.doc (614 kb)
Suppl. 2Bioactive Enalaprilat docked in ACE active site model (best orientation) (DOC 614 kb)
894_2009_500_MOESM3_ESM.doc (394 kb)
Suppl. 3Bioactive Enalaprilat docked in ACE active site model (different orientation) (DOC 394 kb)
894_2009_500_MOESM4_ESM.doc (25 kb)
Suppl. 4(DOC 25 kb)
Suppl. 5

(WMV 1536 kb)

Copyright information

© Springer-Verlag 2009

Authors and Affiliations

  • Nishi K. Rao
    • 1
  • Arpita Yadav
    • 1
  • Sanjeev Kumar Singh
    • 2
  1. 1.Department of Chemistry, University Institute of Engineering and Technology CSJM UniversityKanpurIndia
  2. 2.Centre of Excellence in Bioinformatics, Department of Genetic Engineering, School of BiotechnologyMadurai Kamaraj UniversityMaduraiIndia

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