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QSAR study of the DPPH radical scavenging activity of di(hetero)arylamines derivatives of benzo[b]thiophenes, halophenols and caffeic acid analogues

Abstract:

We performed a pbkp_redictive analysis based on Quantitative Structure-Activity Relationships (QSAR) of the radical scavenging activities of a set of compounds consisting of di(hetero)arylamine derivatives of benzo-[. b]thiophenes, halophenols, and caffeic acid analogues. Given the importance of this activity in medicinal chemistry it is of interest to develop a theoretical method for its pbkp_rediction. The selection of the descriptors from a pool containing more than a thousand geometrical, topological, quantum-mechanical and electronic types of descriptors was performed using a new advanced version of the Enhanced Replacement Method (ERM). The best QSAR linear model was constructed using 52 molecular structures not previously used in this type of quantitative structure-property study, and showed good pbkp_redictive attributes. The model analysis suggested that the activity depends on the atomic van der Waals volumes and on the atomic electronegativity; and that the conformation of the molecule does not present a relevant role in the activity. © 2012 Elsevier B.V.