Bertosa, Branimir; Kojic-Prodic, Biserka; Wade, Rebecca C.; Ramek, Michael; Piperaki, Stavroula; Tsantili-Kakoulidou, Anna; Tomic, Sanja published an article about the compound: 2-(7-Bromo-1H-indol-3-yl)acetic acid( cas:63352-97-6,SMILESS:O=C(O)CC1=CNC2=C1C=CC=C2Br ).Application of 63352-97-6. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:63352-97-6) through the article.
The activity of a biol. compound is dependent both on specific binding to a target receptor and its ADME (Absorption, Distribution, Metabolism, Excretion) properties. A challenge to predict biol. activity is to consider both contributions simultaneously in deriving quant. models. We present a novel approach to derive QSAR models combining similarity anal. of mol. interaction fields (MIFs) with prediction of logP and/or logD. This new classification method is applied to a set of about 100 compounds related to the auxin plant hormone. The classification based on similarity of their interaction fields is more successful for the indole than the phenoxy compounds The classification of the phenoxy compounds is however improved by taking into account the influence of the logP and/or the logD values on biol. activity. With the new combined method, the majority (8 out of 10) of the previously misclassified derivatives of phenoxy acetic acid are classified in accord with their bioassays. The recently determined crystal structure of the auxin-binding protein 1 (ABP1) enabled validation of our approach. The results of docking a few auxin related compounds with different biol. activity to ABP1 correlate well with the classification based on similarity of MIFs only. Biol. activity is, however, better predicted by a combined similarity of MIFs + logP/logD approach.
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Reference:
Thiazolidine – Wikipedia,
Thiazolidine – ScienceDirect.com