Guardado Yordi, EstelaMatos, Maria João Correia Pinto Carvalho deUriarte Villares, EugenioPérez Martínez, AmaurySantana Penín, María LourdesMolina, Enrique2021-04-122021-04-122016Guardado Yordi, E., Matos, M.J., Uriarte, E., Pérez Martínez, A., Santana, L. & Molina, E. (2016). In silico study of new structural alerts of agents clastogenic. In J.A. Seijas, M.P. Vázquez Tato & S.K. Lin. (Ed.), Proceedings ECSOC-20: The 20Th International Electronic Conference On Synthetic Organic Chemistry: November 1-30, 2016. MDPI. doi: 10.3390/ecsoc-20-e021978-3-03842-192-4http://hdl.handle.net/10347/25745Natural polyphenols and their derivatives from diet have been reported by their pro-oxidant and clastogenic activities. In an aim of elucidating structural alerts for this genotoxicity endpoint, a QSTR study was conducted under the TOPS-MODE approach. It was possible to establish structural alerts from the DNA oxidative damage as an endpoint of clastogenicity at optimum leaders with high probability of being clastogenic. Some important fragments to obviate this activity were also identified. The results constitute a reference system for designing new food or pharmaceutical matrices as an alternative to the experimental toxicologyeng© 2016 by MDPI, Basel, Switzerland. Open AccessStructural alertsPro-oxidant activityClastogenicityFlavonoidsTOPS-MODE approachbook part10.3390/ecsoc-20-e021open access