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Natural Coumarins: QSTR Approaches Regarding Their Genotoxicity
Published: 05 November 2014 by MDPI in The 18th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
Abstract: Coumarins are a group of phytochemicals with multiple applications in different fields, such as food and medicine. Many of their benefits are based on the different activities that they display, within which stand antioxidant properties. However, some conflicting evidences suggest the need to clarify or estimate the safety aspects (genotoxicity) of this group of compounds. In this sense it has been shown in previous studies that some of them have presented pro-oxidant activity in vitro and clastogenic activity in silico. Therefore, in this paper chemical structures of natural coumarins that come from various natural sources were studied. This database became topological-structural information, using molecular descriptors from the TOPSMODE approach. A virtual screening was also held that used a model of structure-clastogenic activity relationship, and linear discriminant analysis (LDA) technique. The main results were interpreted in terms of safety.
Keywords: Natural coumarins; genotoxicity; clastogenic activity; QSTR; TOPSMODE approach