RT Book,_Section
T1 Natural Coumarins: QSTR Approaches Regarding Their Genotoxicity
A1 Guardado Yordi, Estela
A1 Matos, Maria João Correia Pinto Carvalho de
A1 Santana Penín, María Lourdes
A1 Uriarte Villares, Eugenio
A1 Abreu, Orlando
A1 Molina, Enrique
K1 Natural coumarins
K1 Genotoxicity
K1 Clastogenic activity
K1 QSTR
K1 TOPSMODE approach
AB 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
PB MDPI
SN 978-3-906980-55-3
YR 2015
FD 2015
LK http://hdl.handle.net/10347/25980
UL http://hdl.handle.net/10347/25980
LA eng
NO Guardado, E., Matos, M.J., Santana, L. Uriarte, E., Abreu, O. & Molina Pérez, E. (2015). Natural Coumarins: QSTR Approaches Regarding Their Genotoxicity. In J.A. Seijas, M.P. Vázquez Tato & S.K. Lin, Proceedings ECSOC-18: The 18Th International Electronic Conference On Synthetic Organic Chemistry: November 1-30, 2014. MDPI. doi: 10.3390/ecsoc-18-e015
NO The 18th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
DS Minerva
RD 22 abr 2026