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MTD-PLS and docking study for a series of substituted 2-phenylindole derivatives with oestrogenic activity

  • Edward Seclaman EMAIL logo , Alina Bora , Sorin Avram , Zeno Simon und Ludovic Kurunczi
Veröffentlicht/Copyright: 21. Mai 2011
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Aus der Zeitschrift Chemical Papers Band 65 Heft 4

Abstract

A series of 36 substituted 2-phenylindoles was analysed using minimal topological difference-projections in latent structures variant (MTD-PLS) and molecular docking, using fast rigid exhaustive docking (FRED) and AutoDock Vina programs. For quantitative structure activity relationships (QSAR) validation, a sphere exclusion algorithm in the multi-dimensional descriptor space was used to construct training and test sets. Docking procedures were based on X-ray crystallography studies using the human alpha oestrogen receptor-17β-oestradiol complex. The ranking abilities of the different scoring functions of the FRED package were presented, and the most suitable scoring function (Chemgauss3) for the oestrogen receptor was chosen. Although the series studied contains only a limited number of compounds, the MTD-PLS method and the docking procedure provided coherent results in concordance with the X-ray diffraction data for different ligand-oestrogen receptor complexes.

Keywords: MTD-PLS method; molecular docking; FRED; 2-phenylindole derivatives

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Published Online: 2011-5-21
Published in Print: 2011-8-1

© 2011 Institute of Chemistry, Slovak Academy of Sciences

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https://doi.org/10.2478/s11696-011-0040-3
Schlagwörter für diesen Artikel
MTD-PLS method; molecular docking; FRED; 2-phenylindole derivatives

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  4. Hybrid process scheme for the synthesis of ethyl lactate: conceptual design and analysis
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Heruntergeladen am 27.11.2025 von https://www.degruyterbrill.com/document/doi/10.2478/s11696-011-0040-3/pdf?lang=de
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