title: QSAR studies on N-aryl derivative activity towards Alzheimer's disease.
abstract: A Quantitative Structure Activity Relationship (QSAR) study has been an attempted on a series of 88 N-aryl derivatives which display varied inhibitory activity towards both acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), targets in Alzheimer's drug discovery. QSAR models were derived for 53 and 61 compounds for each target, respectively, with the aid of genetic function approximation (GFA) technique using topological, molecular shape, electronic and structural descriptors. The predictive ability of the QSAR model was evaluated using a test set of 26 compounds for AChE (r(2)(pred) = 0.857), (q(2)= 0.803) and 20 compounds for BChE (r(2)(pred)= 0.882), (q(2)= 0.857). The QSAR models point out that AlogP98, Wiener, Kappa-1-AM, Dipole-Mag, and CHI-1 are the important descriptors effectively describing the bioactivity of the compounds.
authors.affiliation: Department of Bioinformatics, Sri Ramachandra University, Porur, Chennai, India. anand.dcb@gmail.com
authors.forename: Kamalakaran Anand
authors.initials: KA
authors.lastname: Solomon
authors.forename: Srinivasan
authors.initials: S
authors.lastname: Sundararajan
authors.forename: Veluchamy
authors.initials: V
authors.lastname: Abirami
mesh_terms: D000110:Acetylcholinesterase / Q000378:metabolism; D000369:Aged, 80 and over; D000465:Algorithms; D000544:Alzheimer Disease / Q000188:drug therapy*; D002091:Butyrylcholinesterase / Q000378:metabolism; D002800:Cholinesterase Inhibitors / Q000737:chemistry / Q000378:metabolism / Q000627:therapeutic use; D055808:Drug Discovery; D006801:Humans; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship
chemical_list: D002800:Cholinesterase Inhibitors; D000110:Acetylcholinesterase; D002091:Butyrylcholinesterase