Human acetylcholinesterase inhibitors: electronic-topological and neural network approaches to the structure-activity relationships study.
The Electronic-Topological (ETM) and Neural Network methods were applied to the study of the "structure-acetylcholinesterase (AChE) inhibitor activity" relationships for a series of physostigmine and N-benzylpiperidine derivatives. Molecular fragments specific for active compounds and breaks of activity were calculated for human AChE by applying the ETM and Neural Network methods. Requirements necessary for a compound to be active were formulated; they are the result of detailed analysis of all compounds under study. A comparative study of the activity features found for human AChE was performed.
Kandemirli
F
F
Department of Chemistry, Kocaeli University, 41000 Kocaeli, Turkey. fkandemirli@yahoo.com
Saraçoglu
M
M
Kovalishyn
V
V
D000110:Acetylcholinesterase / Q000378:metabolism*; D001665:Binding Sites; D002800:Cholinesterase Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D004581:Electronics; D006801:Humans; D008968:Molecular Conformation; D016571:Neural Networks, Computer; D010830:Physostigmine / Q000737:chemistry / Q000494:pharmacology; D010880:Piperidines / Q000737:chemistry / Q000494:pharmacology; D013329:Structure-Activity Relationship
D002800:Cholinesterase Inhibitors; D010880:Piperidines; D010830:Physostigmine; D000110:Acetylcholinesterase