Molecular modeling, quantum polarized ligand docking and structure-based 3D-QSAR analysis of the imidazole series as dual KT1 and ET A receptor antagonists

Acta Pharmacologica Sinica

Volumn 34, Issue 12, 2013, Pages 1592-1606

  Singh, Khuraijam Dhanachandra ^a   Muthusamy, Karthikeyan ^a  

^a ALAGAPPA UNIVERSITY   (India)

Author keywords

3d qsar; Antihypertensive drug; Imidazole; MM GBSA free energy calculation; Molecular dynamics simulation; Quantum polarized ligand docking (QPLD)

Indexed keywords

ALKANE DERIVATIVE; ALKENE DERIVATIVE; ANGIOTENSIN 1 RECEPTOR; ANGIOTENSIN 1 RECEPTOR ANTAGONIST; CYCLOHEXONE; CYCLOOCTANONE; ENDOTHELIN A RECEPTOR; ENDOTHELIN A RECEPTOR ANTAGONIST; HYDROGEN; IMIDAZOLE DERIVATIVE; LIGAND; PYRROLIDINE DERIVATIVE; TRIMETHYLPYRROLIDINONE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; DRUG BINDING; DRUG INHIBITION; DRUG MECHANISM; DRUG POTENCY; DRUG SCREENING; HYDROGEN BOND; MOLECULAR DOCKING; MOLECULAR MODEL; PHARMACOPHORE; POLARIZATION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM POLARIZED LIGAND DOCKING; SUBSTITUTION REACTION; AMINO ACID SEQUENCE; CHEMICAL STRUCTURE; CHEMISTRY; DRUG ANTAGONISM; HUMAN; METABOLISM; MOLECULAR DYNAMICS; MOLECULAR GENETICS; PROTEIN BINDING; QUANTUM THEORY; SEQUENCE HOMOLOGY;

AMINO ACID SEQUENCE; ANGIOTENSIN II TYPE 1 RECEPTOR BLOCKERS; HUMANS; IMIDAZOLES; LIGANDS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; MOLECULAR SEQUENCE DATA; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUANTUM THEORY; RECEPTOR, ENDOTHELIN A; SEQUENCE HOMOLOGY, AMINO ACID;

EID: 84901553235     PISSN: 16714083     EISSN: 17457254     Source Type: Journal    
DOI: 10.1038/aps.2013.129     Document Type: Article

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