Internet Journal of Chemistry, 1998, 1, 26 [ISSN: 1099-8292].

Classification of auxin related compounds based on similarity of their interaction fields: Extension to a new set of compounds

S. Tomic*,**, R. R. Gabdoulline *, B. Kojic-Prodic ** and R. C. Wade *

*European Molecular Biology Laboratory, 69012 Heidelberg, Germany
**Institute Rudjer Boskovic, HR-10000 Zagreb, Croatia

Publication date: May 20 1998 23:05:00 GMT

Among the five known types of plant hormone, auxins are the most important. In conjunction with other hormones, mostly cytokinins, they control the growth of stems, roots, flowers and fruits. Although auxins were the first type of plant hormone to be identified, the molecular mechanism of their action is still unknown.

We previously developed and applied a procedure employing similarity indices to classify auxin compounds according to their interaction properties. The compounds were divided into four classes, according to their molecular interaction energy fields (MIFs): active, weakly active with weak antiauxin behaviour, inactive and inhibitory. The MIFs of different compounds were compared by computing similarity indices. Here, using this method, the activities of a new set of auxin-related compounds are predicted and a new 3D library of about 70 auxin-related compounds is presented using Chemscape Chime. We derive a distribution of the compounds in 3D space according to their similarity indices and visualize it with the MAGE program. Analysis of this distribution enables rationalization of the correlations between the classes.

Abbreviations: MIF: molecular interaction field; IAA: indole-3-acetic acid; SI: similarity index; Me: methyl; Et: ethyl; Pr: propyl; Bu: butyl

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