Unrevealed structural requirements for auxin-like molecules by theoretical and experimental evidences

verfasst von

Thomas Reinard, Noel Ferro

Abstract

An computational-biostatistical approach, supported by ab initio optimizations of auxin-like molecules, was used to find biologically meaningful relationships between quantum chemical variables and fresh bioassay's data. It is proven that the auxin-like recognition requires different molecular assembling states. We suggest that the carboxyl group is not the determining factor in explaining the biological auxin-like conduct. The biological effects depends essentially on the chemical condition of the ring system. The aim to find active molecules (quantum objects) via statistical grouping-analysis of molecular quantum similarity measures was verified by bioactivity assays. Next, this approach led to the discovery of a non-carboxylated active auxin-like molecule (2,6-dibromo-phenol). This is the first publication on structure activity relationship of auxin-like molecules, which relies on highly standardized bioassays of different auxins screened in parallel as well as analysed by multi-dimensional scaling. ?? 2006 Elsevier Ltd. All rights reserved.

Organisationseinheit(en)

Abteilung Pflanzenbiotechnologie

Typ

Artikel

Journal

Phytochemistry

Band

2007

ISSN

0031-9422

Publikationsdatum

2007

Publikationsstatus

Veröffentlicht

Peer-reviewed

Ja

Elektronische Version(en)

https://doi.org/10.1016/j.phytochem.2006.10.006 (Zugang: Eingeschränkt)