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

Journal of Molecular Modeling

Volumn 15, Issue 12, 2009, Pages 1447-1462

  Rao, Nishi K ^a   Yadav, Arpita ^a   Kumar Singh, Sanjeev ^b  

^a CSJM UNIVERSITY   (India)

^b MADURAI KAMARAJ UNIVERSITY   (India)

Author keywords

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

Indexed keywords

1,2,3,4,6,7,8,12B OCTAHYDRO 7 (2 MERCAPTO 3 PHENYLPROPIONAMIDO) 6 OXOPYRIDO[2,1 A][2]BENZAZEPINE 4 CARBOXYLIC ACID; DIPEPTIDYL CARBOXYPEPTIDASE INHIBITOR; ENALAPRILAT; ENKEPHALINASE INHIBITOR; FASIDOTRILAT; LISINOPRIL; N (2 MERCAPTOMETHYL 3 PHENYLBUTYRYL)ALANINE; OMAPATRILAT; PERINDOPRILAT; QUINAPRILAT; RAMIPRILAT; THIORPHAN; TRANDOLAPRILAT;

AB INITIO CALCULATION; ANTIHYPERTENSIVE ACTIVITY; ARTICLE; BIOLOGICAL MODEL; CONFORMATIONAL TRANSITION; DRUG DESIGN; DRUG RECEPTOR BINDING; DRUG STRUCTURE; ENZYME ACTIVE SITE; HYDROGEN BOND; IC 50; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PHARMACOPHORE; PRIORITY JOURNAL; QUANTUM CHEMISTRY;

ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CATALYTIC DOMAIN; DRUG DESIGN; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NEPRILYSIN; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS;

EID: 70350365077     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-009-0500-7     Document Type: Article

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