CoMFA and CoMSIA Studies on 5-hydroxyindole-3-carboxylate Derivatives as 5-lipoxygenase Inhibitors: Generation of Homology Model and Docking Studies

In this study, comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed on a series of 2-substituted 5-hydroxyindole-3-carboxylate derivatives as potent 5-LOX inhibitorswith IC50 values ranging from 0.031 to 13.4 µM. Two datasets of same molecules were prepared with two different partial atomic charges; one with Gasteiger-Huckel and another with the ESPFIT charges obtained from the gaussian package.
 

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