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J Mol Model. 2009 Dec;15(12):1447-62. doi: 10.1007/s00894-009-0500-7. Epub 2009 May 9.

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

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Department of Chemistry, University Institute of Engineering and Technology, CSJM University, Kanpur, India.


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.

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