Human acetylcholinesterase inhibitors: Electronic-topological and neural network approaches to the structure-activity relationships study

Kandemirli F., Saracoglu M., Kovalishyn V.

MINI-REVIEWS IN MEDICINAL CHEMISTRY, vol.5, no.5, pp.479-487, 2005 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Review
  • Volume: 5 Issue: 5
  • Publication Date: 2005
  • Doi Number: 10.2174/1389557053765529
  • Journal Name: MINI-REVIEWS IN MEDICINAL CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.479-487
  • Kocaeli University Affiliated: No

Abstract

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.