Elaborate ligand-based modeling coupled with QSAR analysis and in silico screening reveal new potent acetylcholinesterase inhibitors

Journal of Computer-Aided Molecular Design

Volumn 27, Issue 12, 2013, Pages 1075-1092

  Abuhamdah, Sawsan ^a   Habash, Maha ^b   Taha, Mutasem O ^a  

^a UNIVERSITY OF JORDAN   (Jordan)

^b APPLIED SCIENCE PRIVATE UNIVERSITY   (Jordan)

Author keywords

Acetylcholinesterase inhibitors; In silico screening; Pharmacophore modeling; Quantitative structure activity relationship

Indexed keywords

COMPUTATIONAL CHEMISTRY; DIAGNOSIS; ENZYME INHIBITION; GENETIC ALGORITHMS; LIGANDS; MOLECULAR GRAPHICS; NEURODEGENERATIVE DISEASES; PHARMACODYNAMICS; PRESSES (MACHINE TOOLS);

ACETYLCHOLINESTERASE; ACETYLCHOLINESTERASE INHIBITORS; BASED MODELLING; BINDING POCKETS; IN-SILICO SCREENING; PHARMACOPHORE MODELS; PHARMACOPHORES; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIPS ANALYSIS; RELATIONSHIP EQUATIONS;

BINDING ENERGY;

ACETYLCHOLINESTERASE; CHOLINESTERASE INHIBITOR;

AREA UNDER THE CURVE; ARTICLE; BIOLOGICAL ACTIVITY; CARBON NUCLEAR MAGNETIC RESONANCE; CATALYST; COMPUTER MODEL; CONCENTRATION RESPONSE; CONTROLLED STUDY; DRUG CONFORMATION; DRUG SCREENING; ELECTROPHILICITY; ENZYMATIC ASSAY; GENETIC ALGORITHM; HYDROGEN BOND; HYDROPHILICITY; IC 50; IN VITRO STUDY; LIGAND BINDING; MOLECULAR MODEL; MOLECULAR WEIGHT; PHARMACOPHORE; PRIORITY JOURNAL; PROTON NUCLEAR MAGNETIC RESONANCE; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RECEIVER OPERATING CHARACTERISTIC;

ACETYLCHOLINESTERASE; BINDING SITES; CHOLINESTERASE INHIBITORS; COMPUTER SIMULATION; DRUG DISCOVERY; HUMANS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEIN BINDING; PROTEIN CONFORMATION; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; ROC CURVE;

EID: 84891870218     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-013-9699-6     Document Type: Article

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