A Theoretical Study of the Adsorption Process of B-aflatoxins Using Pyracantha koidzumii (Hayata) Rehder Biomasses

• Published in: Toxins Vol. 12; no. 5; p. 283
• Main Authors: Méndez-Albores, Abraham, Escobedo-González, René, Aceves-Hernández, Juan Manuel, García-Casillas, Perla, Nicolás-Vázquez, María Inés, Miranda-Ruvalcaba, René
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 28-04-2020; MDPI
• Subjects: Acetic acid; Acetone; Acidity; Adsorption; Aflatoxin B1; Aflatoxin B1 - chemistry; Aflatoxin B1 - metabolism; Aflatoxins; B3LYP; Berries; biosorbents; Biosorption; Carbonyl compounds; Carbonyl groups; Carbonyls; Carboxyl group; Decontamination; Density Functional Theory; Electrostatic properties; Energy; Energy of dissociation; Equilibrium; Fourier transforms; Free energy; Functional groups; Hydrogen Bonding; Hydrogen bonds; Hydroxyl groups; Infrared spectrophotometers; Mathematical analysis; Models, Chemical; Molecular Structure; Protons; Pyracantha - chemistry; Pyracantha - metabolism; Pyracantha koidzumii; quantum chemistry; Spectrophotometry; Spectrophotometry, Infrared; Static Electricity; Structure-Activity Relationship; Substrates; theoretical studies; Vapor phases; B3LYP; quantum chemistry; theoretical studies; aflatoxin B1; biosorbents; Density Functional Theory
• ISSN: 2072-6651; 2072-6651
• DOI: 10.3390/toxins12050283

Employing theoretical calculations with density functional theory (DFT) using the B3LYP/6-311++G(d,p) functional and basis set, the interaction of the aflatoxin B
(AFB
) molecule and the functional groups present in the
biosorbent was investigated. Dissociation free energy and acidity equilibrium constant values were obtained theoretically both in solution (water) and gas phases. Additionally, the molecular electrostatic potential for the protonated molecules was calculated to verify the reactivity. Thus, methanol (hydroxyl group), methylammonium ion (amino group), acetate ion (carboxyl group), and acetone (carbonyl group), were used as representatives of the substrates present in the biomass; these references were considered using the corresponding protonated or unprotonated forms at a pH value of 5. The experimental infrared spectrophotometric data suggested the participation of these functional groups in the AFB
biosorption process, indicating that the mechanism was dominated by electrostatic interactions between the charged functional groups and the positively charged AFB
molecule. The theoretical determination indicated that the carboxylate ion provided the highest interaction energy with the AFB
molecule. Consequently, an enriched biosorbent with compounds containing carboxyl groups could improve the yield of the AFB
adsorption when using in vitro and in vivo trials.