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Natural Coumarins: QSTR Approaches Regarding Their Genotoxicity
* 1, 2 , 2 , 2 , 2 , 1 , 1, 2
1  Universidad de Camagüey “Ignacio Agramonte Loynaz”, Facultad de Química, Departamento de Ciencia y Tecnología de los alimentos, Camagüey – Cuba
2  Universidad de Santiago de Compostela, Facultad de Farmacia, Departamento de Química Orgánica, Santiago de Compostela – España

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