Desenvolvimento de algoritmos de simulação e modelagem computacional de reações enzimáticas em batelada em linguagem Python
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Data
2023-05-19
Autores
Valvano, Mayra Mandolesi
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Editor
Universidade Estadual Paulista (Unesp)
Resumo
Com o surgimento de novas tecnologias computacionais, a modelagem e
simulação de sistemas tem se apresentado como alternativa economicamente
vantajosa para a otimização, automação e controle de diferentes processos
industriais. Capazes de compreender o comportamento de bioprocessos e determinar
as melhores condições de operação, as simulações são definidas como
representações de sistemas reais por meio de modelos matemáticos. Entre os
modelos matemáticos, obtidos através da análise de balanço de massa dos
componentes reacionais, destacam-se os modelos cinéticos, dentre os quais
sobressai-se o modelo de Michaelis-Menten, que representa as taxas de catálises
enzimáticas, relacionando proporcionalmente a velocidade reacional catalisada com
a concentração, em mol/L, de substrato no meio, em duas etapas de reação. As
enzimas, catalisadores biológicos, configuram-se como alternativas vantajosas aos
catalisadores químicos em diversas áreas industriais, visto sua alta eficiência,
velocidade e sustentabilidade. Desse modo, o presente trabalho teve como objetivo o
desenvolvimento de algoritmos de computação científica para simulação e
modelagem de reações enzimáticas realizadas em batelada. O software Enzinetics foi
desenvolvido em linguagem Python, com cinéticas enzimáticas já estabelecidas na
literatura – Cinética de Michaelis-Menten e os modelos adaptados com Inibição
Competitiva, Inibição Não Competitiva e Inibição Incompetitiva, além da linearização
de Lineweaver-Burk. A Interface Gráfica de Usuário do software foi desenvolvida
através da biblioteca Tkinter, de modo user-friendly, permitindo sua fácil utilização sem
prévios conhecimentos. As documentações dos modelos utilizados, assim como
referências bibliográficas, também compõem a aplicação, facilitando ainda mais o
estudo das cinéticas enzimáticas.
With the development of new computational technologies, the modeling and simulation of systems has been presented as an advantageous economic alternative for the optimization, automation and control of industrial processes. Capable of understanding the behavior of bioprocesses and determining the best operating conditions, the simulations are defined as representations of real systems through mathematical models, obtained from the mass and energy balances of the reaction components. Among the mathematical models, kinetic models stand out, among which the Michaelis-Menten model stands out, which represent the enzymatic catalysis rates, proportionally relating the reaction speed with the substrate concentration, in two reaction stages. Enzymes, biological catalysts, are advantageous alternatives to chemical catalysts in several industrial areas, given their high efficiency, speed and sustainability. Thus, the present work aimed to develop scientific computing algorithms for simulation and modeling of enzymatic reactions in batch operation. The Enzinetics software was developed in Python language, with enzymatic kinetics models already established in the literature – Michaelis-Menten Kinetics and adapted models with Competitive Inhibition, Non-Competitive Inhibition and Uncompetitive Inhibition, in addition to Lineweaver-Burk linearization. The software's Graphic User Interface was developed using the Tkinter library, in a user-friendly way, allowing its easy use without prior knowledge. The documentation of the models used, as well as bibliographical references, also make up the application, further facilitating the study of enzymatic kinetics.
With the development of new computational technologies, the modeling and simulation of systems has been presented as an advantageous economic alternative for the optimization, automation and control of industrial processes. Capable of understanding the behavior of bioprocesses and determining the best operating conditions, the simulations are defined as representations of real systems through mathematical models, obtained from the mass and energy balances of the reaction components. Among the mathematical models, kinetic models stand out, among which the Michaelis-Menten model stands out, which represent the enzymatic catalysis rates, proportionally relating the reaction speed with the substrate concentration, in two reaction stages. Enzymes, biological catalysts, are advantageous alternatives to chemical catalysts in several industrial areas, given their high efficiency, speed and sustainability. Thus, the present work aimed to develop scientific computing algorithms for simulation and modeling of enzymatic reactions in batch operation. The Enzinetics software was developed in Python language, with enzymatic kinetics models already established in the literature – Michaelis-Menten Kinetics and adapted models with Competitive Inhibition, Non-Competitive Inhibition and Uncompetitive Inhibition, in addition to Lineweaver-Burk linearization. The software's Graphic User Interface was developed using the Tkinter library, in a user-friendly way, allowing its easy use without prior knowledge. The documentation of the models used, as well as bibliographical references, also make up the application, further facilitating the study of enzymatic kinetics.
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Palavras-chave
Modelagem matemática, Simulação, Enzimas, Cinética enzimática, Computação Científica, Python, Mathematical modeling, Simulation, Enzymes, Enzimatic kinects, Scientific computing