Simultaneous Prediction of Cosolvent Influence on Reaction Equilibrium and Michaelis Constants of Enzyme-Catalyzed Ketone Reductions.

Prediksi Simultan Pengaruh Kosolven terhadap Kesetimbangan Reaksi dan Konstanta Michaelis pada Reduksi Keton Terkatalisis Enzim.

Clicks: 441
ID: 44952
2019
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Abstract
Understanding and quantification of cosolvent influences on enzyme-catalyzed reactions are driven by a twofold interest. On the one hand, cosolvents can simulate the cellular environment for deeper understanding of in cellulo reaction conditions. On the other hand, cosolvents are applied in biotechnology to tune yield and kinetics of reactions. Further, cosolvents are even present inherently, for example, for reactions with cofactor regeneration or for enzymes that need cosolvents in a function of a stabilizer. As the experimental determination of yield and kinetics is costly and time consuming, this work aims at providing a thermodynamic predictive approach that might allow screening cosolvent influences on yield and Michaelis constants. Reactions investigated in this work are the reduction of butanone and 2-pentanone under the influence of 17 wt % of the cosolvent polyethylene glycol 6000, which is also often used as a crowder to simulate cellular environments. The considered reactions were catalyzed by a genetically modified alcohol dehydrogenase (ADH 270). Predictions of cosolvent influences are based on accounting for a cosolvent-induced change of molecular interactions among the reacting agents as well as between the reacting agents and the solvent. Such interactions were characterized by activity coefficients of the reacting agents that were predicted by means of electrolyte perturbed-chain statistical associating fluid theory. This allowed simultaneously predicting the cosolvent effects on yield and Michaelis constants for two-substrate reactions for the first time.
Pemahaman dan kuantifikasi pengaruh kosolven terhadap reaksi yang dikatalisis enzim didorong oleh dua kepentingan. Di satu sisi, kosolven dapat menyimulasikan lingkungan seluler untuk pemahaman yang lebih mendalam mengenai kondisi reaksi *in cellulo*. Di sisi lain, kosolven diterapkan dalam bioteknologi untuk mengatur rendemen dan kinetika reaksi. Lebih lanjut, kosolven bahkan hadir secara inheren, misalnya, pada reaksi dengan regenerasi kofaktor atau untuk enzim yang memerlukan kosolven yang berfungsi sebagai penstabil. Karena penentuan rendemen dan kinetika secara eksperimental membutuhkan biaya besar dan memakan waktu, penelitian ini bertujuan untuk menyediakan pendekatan prediktif termodinamika yang memungkinkan penapisan pengaruh kosolven terhadap rendemen dan konstanta Michaelis. Reaksi yang diselidiki dalam penelitian ini adalah reduksi butanon dan 2-pentanon di bawah pengaruh 17% berat kosolven polietilena glikol 6000, yang juga sering digunakan sebagai agen penjejal (*crowder*) untuk menyimulasikan lingkungan seluler. Reaksi yang ditinjau dikatalisis oleh alkohol dehidrogenase hasil modifikasi genetika (ADH 270). Prediksi pengaruh kosolven didasarkan pada perhitungan perubahan interaksi molekuler yang diinduksi oleh kosolven, baik antarspesi yang bereaksi maupun antara spesi yang bereaksi dengan pelarut. Interaksi tersebut dikarakterisasi melalui koefisien aktivitas spesi-spesi yang bereaksi yang diprediksi menggunakan *electrolyte perturbed-chain statistical associating fluid theory*. Hal ini untuk pertama kalinya memungkinkan prediksi secara simultan mengenai efek kosolven terhadap rendemen dan konstanta Michaelis untuk reaksi dua substrat.
Reference Key
wangler2019simultaneousacs Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Wangler, Anton;Hüser, Aline;Sadowski, Gabriele;Held, Christoph;
Journal ACS omega
Year 2019
DOI
10.1021/acsomega.8b03159
URL
Keywords
environment evolution life ecosystem emergy

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