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MD simulation to comprehend polygalacturonase inactivation mechanism during thermal and non-thermal effects of infrared processing
Food Chemistry ( IF 8.5 ) Pub Date : 2023-12-29 , DOI: 10.1016/j.foodchem.2023.138298 Ying Liu 1 , Wenjuan Qu 2 , Yuxuan Liu 1 , Jamila A Tuly 1 , Haile Ma 2
Food Chemistry ( IF 8.5 ) Pub Date : 2023-12-29 , DOI: 10.1016/j.foodchem.2023.138298 Ying Liu 1 , Wenjuan Qu 2 , Yuxuan Liu 1 , Jamila A Tuly 1 , Haile Ma 2
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Food quality is greatly impacted by traditional heat methods for polygalacturonase (PG) inactivation; therefore, it's imperative to develop a novel infrared (IR) inactivation approach and identify its mechanism. Utilizing molecular dynamics (MD) simulation, this study verified the PG's activity, structure, active sites, and substrate channel under the single thermal and non-thermal effects of IR. PG activity was significantly reduced by IR, and structure was unfolded by increasing random coils (65.62 %) and decreasing β-sheets (29.11 %). MD data indicated that the relative locations of PG's active sites were altered by both IR effects, and the enzyme-substrate channel was shortened (10.53 % at 18 μm and 15.79 % at 80 °C). The thermal effect of IR on the inactivation of PG was significantly more pronounced than its non-thermal effect. This study unveiled the mechanism by which the infrared disrupted PG's activity, active sites, and substrate channels; thus, it expanded the infrared technique's efficacy in enzyme control.
中文翻译：
MD 模拟可理解红外处理的热和非热效应期间多聚半乳糖醛酸酶失活机制
传统的加热方法灭活多聚半乳糖醛酸酶 (PG)，对食品质量影响很大；因此，开发一种新型红外（IR）灭活方法并确定其机制势在必行。本研究利用分子动力学（MD）模拟，验证了红外单一热效应和非热效应下PG的活性、结构、活性位点和底物通道。 IR 显着降低了 PG 活性，并且通过增加无规卷曲 (65.62%) 和减少 β-折叠 (29.11%) 来展开结构。 MD数据表明PG活性位点的相对位置被红外效应改变，酶-底物通道缩短（18μm时10.53％，80℃时15.79％）。 IR对PG失活的热效应明显比非热效应更明显。这项研究揭示了红外线破坏 PG 活性、活性位点和底物通道的机制；因此，它扩大了红外技术在酶控制方面的功效。
更新日期：2023-12-29
中文翻译：
MD 模拟可理解红外处理的热和非热效应期间多聚半乳糖醛酸酶失活机制
传统的加热方法灭活多聚半乳糖醛酸酶 (PG)，对食品质量影响很大；因此，开发一种新型红外（IR）灭活方法并确定其机制势在必行。本研究利用分子动力学（MD）模拟，验证了红外单一热效应和非热效应下PG的活性、结构、活性位点和底物通道。 IR 显着降低了 PG 活性，并且通过增加无规卷曲 (65.62%) 和减少 β-折叠 (29.11%) 来展开结构。 MD数据表明PG活性位点的相对位置被红外效应改变，酶-底物通道缩短（18μm时10.53％，80℃时15.79％）。 IR对PG失活的热效应明显比非热效应更明显。这项研究揭示了红外线破坏 PG 活性、活性位点和底物通道的机制；因此，它扩大了红外技术在酶控制方面的功效。
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