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SYNTHESIS OF A NOVEL 1,3,5-TRIAZINE DERIVATIVES AS POTENTIAL INHIBITORS OF TUMOR-ASSOCIATED CARBONIC ANHYDRASE IXNext Article in session
In silico study of new structural alerts of agents clastogenic
Published: 01 November 2016 by MDPI in The 20th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
Abstract: Natural 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 toxicology.
Keywords: structural alerts; pro-oxidant activity; clastogenicity; flavonoids; TOPS-MODE approach.