Structural modifications of 4-aryl-4-oxo-2-aminylbutanamides and their acetyl- and butyrylcholinesterase inhibitory activity. Investigation of AChE-ligand interactions by docking calculations and molecular dynamics simulations

European Journal of Medicinal Chemistry

Volumn 81, Issue , 2014, Pages 158-175

  Vitorović Todorović, Maja D ^a   Koukoulitsa, Catherine ^b   Juranić, Ivan O ^c   Mandić, Ljuba M ^d   Drakulić, Branko J ^c  

^a Military Institute   (Serbia)

^b UNIVERSITY OF ATHENS   (Greece)

^c UNIVERSITY OF BELGRADE   (Serbia)

^d UNIVERSITY OF BELGRADE   (Serbia)

Author keywords

4 Aryl 4 oxo 2 aminylbutyramides; Anticholinesterase activity; Docking study; Mixed type reversible inhibitors; Molecular dynamics

Indexed keywords

4 (2,4 DIISOPROPYLPHENYL) N (3,5 DIMETHOXYPHENYL) 4 (4 ISOPROPYLPHENYL) 4 OXO 2 (1 IMIDAZOLYL)BUTANAMIDE; 4 (2,4 DIISOPROPYLPHENYL) N (3,5 DIMETHOXYPHENYL) 4 (4 ISOPROPYLPHENYL) 4 OXO 2 (1 PIPERIDINYL)BUTANAMIDE; 4 (2,4 DIISOPROPYLPHENYL) N (3,5 DIMETHOXYPHENYL) 4 (4 ISOPROPYLPHENYL) 4 OXO 2 (4 MORPHOLINYL)BUTANAMIDE; 4 (2,4 DIISOPROPYLPHENYL) N (3,5 DIMETHOXYPHENYL) 4 (4 ISOPROPYLPHENYL) 4 OXO 2 [1 (4 METHYLPIPERAZINYL)]BUTANAMIDE; 4 (2,4 DIISOPROPYLPHENYL) N (4 ISOPROPYLPHENYL) 4 OXO 2 (1 IMIDAZOLYL)BUTANAMIDE; 4 (2,4 DIISOPROPYLPHENYL) N (4 ISOPROPYLPHENYL) 4 OXO 2 (1 PIPERIDINYL)BUTANAMIDE; 4 (2,4 DIISOPROPYLPHENYL) N (4 ISOPROPYLPHENYL) 4 OXO 2 (4 MORPHOLINYL)BUTANAMIDE; 4 (2,4 DIISOPROPYLPHENYL) N (4 ISOPROPYLPHENYL) 4 OXO 2 [1 (4 METHYL PIPERAZINYL)BUTANAMIDE; 4 ARYL 4 OXO 2 AMINYLBUTANAMIDE DERIVATIVE; CARBONYL DERIVATIVE; CHOLINESTERASE; CHOLINESTERASE INHIBITOR; IMIDAZOLE DERIVATIVE; LIGAND; N (3,5 DIMETHOXYPHENYL) 4 (4 ISOPROPYLPHENYL) 4 OXO 2 (1 IMIDAZOLYL)BUTANAMIDE; N (3,5 DIMETHOXYPHENYL) 4 (4 ISOPROPYLPHENYL) 4 OXO 2 (1 PIPERIDINYL)BUTANAMIDE; N (3,5 DIMETHOXYPHENYL) 4 (4 ISOPROPYLPHENYL) 4 OXO 2 (4 MORPHOLINYL)BUTANAMIDE; N (3,5 DIMETHOXYPHENYL) 4 (4 ISOPROPYLPHENYL) 4 OXO 2 [1 (4 METHYLPIPERAZINYL)]BUTANAMIDE; N (4 ISOPROPYLPHENYL) 4 (4 ISOPROPYLPHENYL) 4 OXO 2 (1 IMIDAZOLYL)BUTANAMIDE; N (4 ISOPROPYLPHENYL) 4 (4 ISOPROPYLPHENYL) 4 OXO 2 (1 PIPERIDINYL)BUTANAMIDE; N (4 ISOPROPYLPHENYL) 4 (4 ISOPROPYLPHENYL) 4 OXO 2 (4 MORPHOLINYL)BUTANAMIDE; N (4 ISOPROPYLPHENYL) 4 (4 ISOPROPYLPHENYL) 4 OXO 2 [1 (4 METHYLPIPERAZINYL)]BUTANAMIDE; N CYCLOHEXYL 4 (2,4 DIISOPROPYLPHENYL) 4 OXO 2 (1 IMIDAZOLYL)BUTANAMIDE; N CYCLOHEXYL 4 (2,4 DIISOPROPYLPHENYL) 4 OXO 2 (1 PIPERIDINYL)BUTANAMIDE; N CYCLOHEXYL 4 (4 ISOPROPYLPHENYL) 4 OXO 2 (1 IMIDAZOLYL)BUTANAMIDE; N CYCLOHEXYL 4 (4 ISOPROPYLPHENYL) 4 OXO 2 (1 MORPHOLINYL)BUTANAMIDE; N CYCLOHEXYL 4 (4 ISOPROPYLPHENYL) 4 OXO 2 (1 PIPERIDINYL)BUTANAMIDE; N CYCLOHEXYL 4 (4 ISOPROPYLPHENYL) 4 OXO 2 [1 (4 METHYLPIPERAZINYL)]BUTANAMIDE; PIPERIDINE DERIVATIVE; UNCLASSIFIED DRUG; UNINDEXED DRUG; ACETYLCHOLINESTERASE; AMIDE;

ARTICLE; CHOLINESTERASE INHIBITION; DRUG STRUCTURE; ENANTIOMER; HYDROGEN BOND; MOLECULAR DOCKING; MOLECULAR DYNAMICS; STRUCTURE ACTIVITY RELATION; CHEMICAL STRUCTURE; CHEMISTRY; DOSE RESPONSE; METABOLISM; SYNTHESIS; X RAY CRYSTALLOGRAPHY;

ACETYLCHOLINESTERASE; AMIDES; BUTYRYLCHOLINESTERASE; CHOLINESTERASE INHIBITORS; CRYSTALLOGRAPHY, X-RAY; DOSE-RESPONSE RELATIONSHIP, DRUG; LIGANDS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84900870587     PISSN: 02235234     EISSN: 17683254     Source Type: Journal    
DOI: 10.1016/j.ejmech.2014.05.008     Document Type: Article

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