Predicting relative binding free energies of tacrine-huperzine A hybrids as inhibitors of acetylcholinesterase

Journal of Medicinal Chemistry

Volumn 42, Issue 25, 1999, Pages 5110-5119

  Barril, Xavier ^a   Orozco, Modesto ^a   Luque, F Javier ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ACETYLCHOLINESTERASE; CHOLINESTERASE INHIBITOR; HUPERZINE A; TACRINE;

ARTICLE; DRUG BINDING; ENZYME INHIBITION; MOLECULAR DYNAMICS; NONHUMAN; PROTEIN INTERACTION; SIMULATION; TORPEDO CALIFORNICA;

ACETYLCHOLINESTERASE; AMINO ACID SUBSTITUTION; ANIMALS; CHOLINESTERASE INHIBITORS; NEUROPROTECTIVE AGENTS; PROTEIN BINDING; SESQUITERPENES; TACRINE; THERMODYNAMICS; TORPEDO;

EID: 0033576720     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm990371u     Document Type: Article

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46. Abbreviations: Alzheimer disease, AD; acetylcholinesterase, AChE; tacrine, THA; huperzine A, HUP; tacrine-huperzine A hybrid, HTH; molecular dynamics, MD; thermodynamic integration, TI; rmsd, root-mean square-deviation.