Use of Chemo-Informatics to Identify Molecular Descriptors of Auxins, Cytokinins and Gibberellins

Auxins, auxin transport inhibitors, and competitors for auxin receptors do not show statistically significan t differences in 212 molecular descriptors

“…Molecular descriptors have been applied in many studies to define biological activities of a wide range of biochemicals (R. ARIMOTO & al. 2005 [14] [12]). The use of the same 212 descriptors in the present work, however, did not allow identifying significant differences among the selected auxins, auxin transport inhibitors and receptor competitors.…”

“…5,2007) and CambridgeSoftChemOffice (version 12, 2010) including ChemDraw and Chem3D, were used to calculate 212 molecular descriptors (I. ANDÚJAR & al. 2018 [12]) of the studied compounds (Fig. 1).…”

“…In a recent study (I.ANDÚJAR & al. 2018 [12]), we calculated 212 descriptors of auxins, cytokinins and gibberellins, and 49 of them showed statistically significant differences between the analysed groups of compounds. Some of these differences can be described as follows: i) gibberellins contain terminal tertiary C (sp3), terminal quaternary C (sp3), ring secondary C (sp3), ring tertiary C (sp3), and ring quaternary C (sp3) that are not present either in cytokinins or auxins; ii) gibberellins are also relatively rich in terminal secondary C (sp3) and 10-membered rings, which are absent in cytokinins; iii) cytokinins have 10 times more nitrogen atoms than auxins but this atom is not present in gibberellins; iv) auxins have 10 times more substituted benzene C (sp2) and 5 times more benzene-like rings than cytokinins, but these structures are not present in gibberellins.…”

“…These data were used to generate a dendrogram in which auxins, cytokinins and gibberellins were correctly classified in three independent branches (I. ANDÚJAR & al. 2018 [12]).…”