Events The 20th International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

This submission belongs to the session e. Computational Chemistry of the event The 20th International Electronic Conference on Synthetic Organic Chemistry

Published date

01 Nov, 2016

Citation

Estela Guardado Yordi, Maria Joao Matos, Eugenio Uriarte, Amaury Pérez Martínez, Lourdes Santana, Enrique Molina, In silico study of new structural alerts of agents clastogenic, in Proceedings of The 20th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2016, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-20-e021

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In silico study of new structural alerts of agents clastogenic

Estela Guardado Yordi ^1,2

Maria Joao Matos ²

Eugenio Uriarte ²

Amaury Pérez Martínez ^1,3

Lourdes Santana ²

Enrique Molina ^1,2

1. Universidad de Camaguey Ignacio Agramonte Loynaz

2. Universidad de Santiago de Compostela

3. Universidad Estatal Amazónica

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.

Manuscript

EGuardado-ECSOC 20 ENG-FINAL.pdf

Regioselective synthesis of Dihydroxanthones and Xanthones through a Tandem process

SYNTHESIS OF A NOVEL 1,3,5-TRIAZINE DERIVATIVES AS POTENTIAL INHIBITORS OF TUMOR-ASSOCIATED CARBONIC ANHYDRASE IX