Structure-Activity Relationship Study by ETM method on Potent Trypanocidal Thio Semicarbazone Inhibitors of the Trypanosomal Cysteine Protease Cruzain

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Kandemirli F., SARAÇOĞLU M., Çavuşoğlu İ., Arslan T.

Philosophic Nature, vol.1, no.2, pp.179-193, 2009 (Peer-Reviewed Journal)

  • Publication Type: Article / Article
  • Volume: 1 Issue: 2
  • Publication Date: 2009
  • Journal Name: Philosophic Nature
  • Journal Indexes: Chemical Abstracts Core
  • Page Numbers: pp.179-193
  • Erciyes University Affiliated: Yes

Abstract

The structure activity relationship of 101 compounds against Trypanosoma cruzi cysteine protease cruzain was investigated by using Electron Topological Method (ETM). Electronic-Topological Matrices of Conjunction (ETMCs)were formed by using data obtained from molecular mechanics (MMP2) and semi-empirical quantum chemistry (AM1). Pharmacophore features causing activity and anti-pharmacophore ones breaking activity were explained. The supervised learning was performed using a variant of FFNN known as the Associative Neural Networks (ASNN).