Chemometric and molecular modeling study of 1H-indole-3-acetic acid derivatives with auxin activity was written by Kiralj, Rudolf;Ferreira, Marcia M. C.. And the article was included in Croatica Chemica Acta in 2005.Recommanded Product: 2-(5-Chloro-1H-indol-3-yl)acetic acid This article mentions the following:
Quant. Structure-Activity Relationship (QSAR) study on 22 1H-indole-3-acetic acid derivatives with auxin activity was performed by Principal Component Anal. (PCA), Hierarchical Cluster Anal. (HCA), Partial Least Squares Regression (PLS) and Multiple Linear Regression (MLR). Mol. geometry of the auxins was optimized at MMFF94 and ab initio B3LYP 6-31G** levels. Modeling of complexes of some auxin mols. with the auxin binding protein 1 (ABP1) was also carried out. Parsimonius PLS and MLR models for prediction of optimal and half-optimal auxin concentrations for Avena L. Sativa coleoptile elongation were obtained with 15 auxins in the training set. HCA and PCA on data for the half-optimal concentration exhibit auxin clustering with respect to substituent type and position, biol. activity, and the size of the active site pockets of ABP1. Mol. graphics of ABP1 – NAA derivative complexes and of the coordination spheres around NAA (1-naphthalenic acid) hydrogen atoms in the ABP1 – NAA complex agrees well with the chemometrics/QSAR results. In the experiment, the researchers used many compounds, for example, 2-(5-Chloro-1H-indol-3-yl)acetic acid (cas: 1912-45-4Recommanded Product: 2-(5-Chloro-1H-indol-3-yl)acetic acid).
2-(5-Chloro-1H-indol-3-yl)acetic acid (cas: 1912-45-4) belongs to indole derivatives. Indole could be stereoselectively alkylated with chiral cyclopentyl sulfone reagent. More than 200 indole derivatives have already been marketed as drugs or are under advanced stages of clinical trials.Recommanded Product: 2-(5-Chloro-1H-indol-3-yl)acetic acid
Referemce:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles