Proceedings of the Korean Society for Bioinformatics Conference (한국생물정보학회:학술대회논문집)

Korean Society for Bioinformatics (한국생명정보학회)
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Efficiency of Lamarckian Genetic Algorithm in Molecular Docking of Phenylaminopyrimidine (PAP) Derivatives: A Retrospect Study

  • Ratilla, Eva Marie A. (Institute of Chemistry, College of Science, University of the Philippines Diliman) ;
  • Juan, Amor A. San (Biochemical Research Center, Life Science Division, Korea Institute of Science and Technology)
  • Published : 2004.11.04
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Abstract

Molecular docking using Lamarckian genetic algorithm of AutoDock 3.0 (AD3) was employed to understand in retrospect the selectivity of phenylaminopyrimidine (PAP) derivatives against the kinase domain c-Abl, implicated in chronic myelogenous leukemia (CML). The energetics of protein-ligand complex was scored using AD3 to identify active drug conformations while Ligplot and ligand protein contact (LPC) programs were used to probe schematic molecular recognition of the bound inhibitor to the protein. Results signify correlation between model and crystal structures of STI-571 compound or Imatinib (IM), a PAP derivative and now clinically proven for its efficacy in CML. A prospect active form Abl inhibitor scaffold from matlystatin class of compounds will be published elsewhere.

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