A Theoretical Study of the Adsorption Process of B-aflatoxins Using <i>Pyracantha</i> <i>koidzumii</i> (Hayata) Rehder Biomasses
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<sub>1</sub> (AFB<sub>1</sub>) molecule and the functional groups present in the <i>Pyracantha koidzumii<...
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MDPI AG
2020-04-01
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| Series: | Toxins |
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| Online Access: | https://www.mdpi.com/2072-6651/12/5/283 |
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| author | Abraham Méndez-Albores René Escobedo-González Juan Manuel Aceves-Hernández Perla García-Casillas María Inés Nicolás-Vázquez René Miranda-Ruvalcaba |
| author_facet | Abraham Méndez-Albores René Escobedo-González Juan Manuel Aceves-Hernández Perla García-Casillas María Inés Nicolás-Vázquez René Miranda-Ruvalcaba |
| author_sort | Abraham Méndez-Albores |
| collection | DOAJ |
| description | 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<sub>1</sub> (AFB<sub>1</sub>) molecule and the functional groups present in the <i>Pyracantha koidzumii</i> 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<sub>1</sub> biosorption process, indicating that the mechanism was dominated by electrostatic interactions between the charged functional groups and the positively charged AFB<sub>1</sub> molecule. The theoretical determination indicated that the carboxylate ion provided the highest interaction energy with the AFB<sub>1</sub> molecule. Consequently, an enriched biosorbent with compounds containing carboxyl groups could improve the yield of the AFB<sub>1</sub> adsorption when using in vitro and in vivo trials. |
| first_indexed | 2024-03-10T20:10:04Z |
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| id | doaj.art-0101c526a5ce4f0ea754aefbcc6910f5 |
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| last_indexed | 2024-03-10T20:10:04Z |
| publishDate | 2020-04-01 |
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| series | Toxins |
| spelling | doaj.art-0101c526a5ce4f0ea754aefbcc6910f52023-11-19T22:55:45ZengMDPI AGToxins2072-66512020-04-0112528310.3390/toxins12050283A Theoretical Study of the Adsorption Process of B-aflatoxins Using <i>Pyracantha</i> <i>koidzumii</i> (Hayata) Rehder BiomassesAbraham Méndez-Albores0René Escobedo-González1Juan Manuel Aceves-Hernández2Perla García-Casillas3María Inés Nicolás-Vázquez4René Miranda-Ruvalcaba5UNAM–FESC, Campus 4, Multidisciplinary Research Unit L14 (Food, Mycotoxins and Mycotoxicosis), Cuautitlan Izcalli 54714, MexicoDepartment of industrial maintenance and nanotechnology, Technological University of Juarez City, Ciudad Juarez, Chihuahua 32695, MexicoUNAM–FESC, Campus 1, Chemical Sciences Department, Cuautitlan Izcalli C. P. 54740, MexicoInstitute of Engineering and Technology, Autonomous University of the City of Juarez, UACJ, City Juarez, Chihuahua 32584, MexicoUNAM–FESC, Campus 1, Chemical Sciences Department, Cuautitlan Izcalli C. P. 54740, MexicoUNAM–FESC, Campus 1, Chemical Sciences Department, Cuautitlan Izcalli C. P. 54740, MexicoEmploying 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<sub>1</sub> (AFB<sub>1</sub>) molecule and the functional groups present in the <i>Pyracantha koidzumii</i> 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<sub>1</sub> biosorption process, indicating that the mechanism was dominated by electrostatic interactions between the charged functional groups and the positively charged AFB<sub>1</sub> molecule. The theoretical determination indicated that the carboxylate ion provided the highest interaction energy with the AFB<sub>1</sub> molecule. Consequently, an enriched biosorbent with compounds containing carboxyl groups could improve the yield of the AFB<sub>1</sub> adsorption when using in vitro and in vivo trials.https://www.mdpi.com/2072-6651/12/5/283aflatoxin B<sub>1</sub>biosorbentstheoretical studiesDensity Functional TheoryB3LYPquantum chemistry |
| spellingShingle | Abraham Méndez-Albores René Escobedo-González Juan Manuel Aceves-Hernández Perla García-Casillas María Inés Nicolás-Vázquez René Miranda-Ruvalcaba A Theoretical Study of the Adsorption Process of B-aflatoxins Using <i>Pyracantha</i> <i>koidzumii</i> (Hayata) Rehder Biomasses Toxins aflatoxin B<sub>1</sub> biosorbents theoretical studies Density Functional Theory B3LYP quantum chemistry |
| title | A Theoretical Study of the Adsorption Process of B-aflatoxins Using <i>Pyracantha</i> <i>koidzumii</i> (Hayata) Rehder Biomasses |
| title_full | A Theoretical Study of the Adsorption Process of B-aflatoxins Using <i>Pyracantha</i> <i>koidzumii</i> (Hayata) Rehder Biomasses |
| title_fullStr | A Theoretical Study of the Adsorption Process of B-aflatoxins Using <i>Pyracantha</i> <i>koidzumii</i> (Hayata) Rehder Biomasses |
| title_full_unstemmed | A Theoretical Study of the Adsorption Process of B-aflatoxins Using <i>Pyracantha</i> <i>koidzumii</i> (Hayata) Rehder Biomasses |
| title_short | A Theoretical Study of the Adsorption Process of B-aflatoxins Using <i>Pyracantha</i> <i>koidzumii</i> (Hayata) Rehder Biomasses |
| title_sort | theoretical study of the adsorption process of b aflatoxins using i pyracantha i i koidzumii i hayata rehder biomasses |
| topic | aflatoxin B<sub>1</sub> biosorbents theoretical studies Density Functional Theory B3LYP quantum chemistry |
| url | https://www.mdpi.com/2072-6651/12/5/283 |
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