The Ability of Chlorophyll to Trap Carcinogen Aflatoxin B1: A Theoretical Approach

The coordination of one and two aflatoxin B1 (AFB1, a potent carcinogen) molecules with chlorophyll a (chl a) was studied at a theoretical level. Calculations were performed using the M06-2X method in conjunction with the 6-311G(d,p) basis set, in both gas and water phases. The molecular electrostat...

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Bibliographic Details
Published in:	International journal of molecular sciences Vol. 23; no. 11; p. 6068
Main Authors:	Vázquez-Durán, Alma, Téllez-Isaías, Guillermo, Hernández-Rodríguez, Maricarmen, Ruvalcaba, René Miranda, Martínez, Joel, Nicolás-Vázquez, María Inés, Aceves-Hernández, Juan Manuel, Méndez-Albores, Abraham
Format:	Journal Article
Language:	English
Published:	Basel MDPI AG 28-05-2022 MDPI
Subjects:	Aflatoxin B1 Aflatoxins Carcinogens Charge transfer Chemical activity Chlorophyll chlorophyll a density functional theory Electrostatic properties intermolecular interactions M06-2X functional Mass spectrometry molecular modeling Molecular orbitals Nitrogen Performance evaluation Porphyrins Scientific imaging
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