Unrevealed structural requirements for auxin-like molecules by theoretical and experimental evidences |
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Authors: | Ferro Noel Bultinck Patrick Gallegos Ana Jacobsen Hans-Jörg Carbo-Dorca Ramon Reinard Thomas |
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Institution: | Institute for Plant Genetics, University of Hannover, Herrenh?user Str. 2, D-30419 Hannover, Germany. |
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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. |
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Keywords: | PCA principal component analysis wt wild type MQSM molecular quantum similarity measure QSM quantum similarity measure DF density function DFT density functional theory HF Hartree-Fock |
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