Mathematical Modeling of 6-APA Production by Enzymatic Hydrolysis of Penicillin G in a Batch Reactor
- 1Federal University of Pará , , , ,
- 2State University of Amapá , , , ,
- 3Federal University of Ceará , , , ,
Abstract
6-Aminopenicillanic acid (6-APA) is a β-lactam intermediate of major industrial relevance and a key precursor for producing semisynthetic antibiotics. This study presents the development and analysis of a mathematical model describing 6-APA production via heterogeneous enzymatic hydrolysis of penicillin G in a batch reactor catalyzed by penicillin G acylase (PGA) immobilized on spherical supports. The model is formulated using coupled mass balances in the liquid and solid phases, explicitly considering diffusive and convective transport effects on the reaction kinetics. The resulting system of differential equations is solved using three independent approaches: the method of lines (MOL), adopted as the reference solution with explicit spatial dependence, the classical approximation, and the coupled integral equation approach with H1,1 approximation, the latter two being considered approximate solutions. A convergence analysis defines the spatial discretization required for the MOL solution. Comparison among the three methodologies shows excellent agreement, demonstrating the consistency of the solutions obtained. The results indicate that the mass Biot number (Bim) plays a critical role in reactor performance, with complete conversion being achieved at reduced reaction times for Bim equal to 10. The results demonstrate the validity of the proposed model and the effectiveness of the solution methods used, contributing to the analysis and optimization of heterogeneous enzymatic processes at the industrial scale.
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BibTeX
@article{alvares2026mathematical,
title = {{Mathematical Modeling of 6-APA Production by Enzymatic Hydrolysis of Penicillin G in a Batch Reactor}},
author = {Letícia Eduarda Alves e Álvares and Lucas Figueiredo Formigosa and Marcos Vinícius da Silva Paula and Mailson Batista de Vilhena and Luciana Rocha Barros Gonçalves and Emanuel Negrão Macêdo and Bruno Marques Viegas},
journal = {ACS Omega},
year = {2026},
month = oct,
doi = {10.1021/acsomega.6c01501},
url = {https://pubs.acs.org/acsodf/article/11/41/62470/5447617/Mathematical-Modeling-of-6-APA-Production-by},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Mathematical Modeling of 6-APA Production by Enzymatic Hydrolysis of Penicillin G in a Batch Reactor
AU - Letícia Eduarda Alves e Álvares
AU - Lucas Figueiredo Formigosa
AU - Marcos Vinícius da Silva Paula
AU - Mailson Batista de Vilhena
AU - Luciana Rocha Barros Gonçalves
AU - Emanuel Negrão Macêdo
AU - Bruno Marques Viegas
PY - 2026
DA - 2026/10/09
JO - ACS Omega
DO - 10.1021/acsomega.6c01501
UR - https://pubs.acs.org/acsodf/article/11/41/62470/5447617/Mathematical-Modeling-of-6-APA-Production-by
AB - 6-Aminopenicillanic acid (6-APA) is a β-lactam intermediate of major industrial relevance and a key precursor for producing semisynthetic antibiotics. This study presents the development and analysis of a mathematical model describing 6-APA production via heterogeneous enzymatic hydrolysis of penicillin G in a batch reactor catalyzed by penicillin G acylase (PGA) immobilized on spherical supports. The model is formulated using coupled mass balances in the liquid and solid phases, explicitly considering diffusive and convective transport effects on the reaction kinetics. The resulting system of differential equations is solved using three independent approaches: the method of lines (MOL), adopted as the reference solution with explicit spatial dependence, the classical approximation, and the coupled integral equation approach with H1,1 approximation, the latter two being considered approximate solutions. A convergence analysis defines the spatial discretization required for the MOL solution. Comparison among the three methodologies shows excellent agreement, demonstrating the consistency of the solutions obtained. The results indicate that the mass Biot number (Bim) plays a critical role in reactor performance, with complete conversion being achieved at reduced reaction times for Bim equal to 10. The results demonstrate the validity of the proposed model and the effectiveness of the solution methods used, contributing to the analysis and optimization of heterogeneous enzymatic processes at the industrial scale.
SN - 2470-1343
ER -