Chemoinformatic analysis as a tool for prioritization of trypanocidal marine derived lead compounds

Mar Drugs. 2014 Mar 4;12(3):1169-84. doi: 10.3390/md12031169.

Abstract

Marine trypanocidal natural products are, most often, reported with trypanocidal activity and selectivity against human cell lines. The triaging of hits requires a consideration of chemical tractability for drug development. We utilized a combined Lipinski's rule-of-five, chemical clustering and ChemGPS-NP principle analysis to analyze a set of 40 antitrypanosomal natural products for their drug like properties and chemical space. The analyses identified 16 chemical clusters with 11 well positioned within drug-like chemical space. This study demonstrated that our combined analysis can be used as an important strategy for prioritization of active marine natural products for further investigation.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Biological Assay
  • Biological Products
  • Cell Line
  • Chromatography, High Pressure Liquid
  • Classification
  • Databases, Chemical*
  • Drug Discovery
  • Drug Evaluation, Preclinical
  • Humans
  • Informatics*
  • Invertebrates / classification
  • Invertebrates / metabolism
  • Marine Toxins / chemistry*
  • Marine Toxins / pharmacology
  • Mass Spectrometry
  • Principal Component Analysis
  • Spectrophotometry, Ultraviolet
  • Structure-Activity Relationship
  • Trypanocidal Agents / chemistry*
  • Trypanocidal Agents / pharmacology
  • Trypanosoma brucei brucei / drug effects

Substances

  • Biological Products
  • Marine Toxins
  • Trypanocidal Agents