title: Designing Potential Antitrypanosomal Thiazol-2-ethylamines through Predictive Regression Based and Classification Based QSAR Analyses.
abstract: Thiazol-2-ethylamine is recently reported to be an interesting scaffold having antitrypansomal activity for the treatment of sleeping sickness.
  
  
  
  Statistically significant, robust and validated regression-based QSAR models are constructed for a series of antitrypansomal thiazol-2-ethylamines. Moreover, classification-based QSAR analyses (linear discriminant analysis and Bayesian classification modelling) are also performed to identify the important structural features controlling antitrypanosomal activity.
  
  
  
  Molecular fingerprints such as N-piperidinyl and 2-fluorophenyl functions may be responsible for higher antitrypanosomal activity whereas compounds with chlorophenyl moiety and compounds with unsaturated nitrogen atom possess poor activity. These results are supported by the regression-based QSAR model as well as the SAR observations.
  
  
  
  Finally, fifteen new compounds bearing thiazol-2-ethylamine scaffold are designed and predicted along with their drug-likeness properties. Therefore, this study may provide important structural aspects of designing new antitrypansomal agents with higher activity.
authors.forename: Sk Abdul
authors.initials: SA
authors.lastname: Amin
authors.forename: Nilanjan
authors.initials: N
authors.lastname: Adhikari
authors.forename: Sonam
authors.initials: S
authors.lastname: Bhargava
authors.affiliation: Natural Science Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, (WB), India.
authors.forename: Tarun
authors.initials: T
authors.lastname: Jha
authors.affiliation: Laboratory of Drug Design and Discovery, Department of Pharmaceutical Sciences, Dr. Harisingh Gour University (A Central University), Sagar 470003, (MP), India.
authors.forename: Shovanlal
authors.initials: S
authors.lastname: Gayen
mesh_terms: D000981:Antiprotozoal Agents / Q000737:chemistry* / Q000494:pharmacology*; D015195:Drug Design; D005021:Ethylamines / Q000737:chemistry* / Q000494:pharmacology*; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D014344:Trypanocidal Agents / Q000737:chemistry* / Q000494:pharmacology*; D014345:Trypanosoma / Q000187:drug effects*
chemical_list: D000981:Antiprotozoal Agents; D005021:Ethylamines; D014344:Trypanocidal Agents
keywords: Bayesian modeling; LDA; MLR; QSAR; Thiazol-2-ethylamines; antitrypansomal agent; k-MCA