Carcinogenicidade do carbendazim e seus metabólitos

Química Nova

Renato C. Silva¹  Karina A. Barros¹  Antonio C. Pavão¹ 

[1] ,Universidade Federal de Pernambuco Departamento de Química Fundamental Recife PE ,Brasil

关键词: fungicides;    chemical carcinogenesis;    DFT and AM1 calculations;   

DOI  :  10.5935/0100-4042.20140214

来源: SciELO

【 摘 要 】

The carcinogenic potential of carbendazim and its metabolites was analyzed using statistical treatment of electronic parameters obtained from DFT/ 6-311++G(d,p) and AM1 calculations. The carcinogen-DNA interaction is described in the framework of the theory of unsynchronized resonance of covalent bond as a process of electron transfer involving the HOMO and LUMO frontier orbitals. Through a Principal Component Analysis (PCA) of the electron affinity, carcinogen-DNA interaction energy, electrostatic attraction and cell membrane permeability (dipole moment m and partition coefficient LogP) evidence was obtained showing carbendazim displays carcinogenic activity. For the metabolites of carbendazim, no evidence was found in the literature of their carcinogenic activities. However, the electronic parameters for these metabolites exhibited similarity to known carcinogens, thereby showing the importance of the results obtained in this study for a policy based on the precautionary principle.

【 授权许可】

CC BY-NC   
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