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<p>Preserving the viability of probiotic microorganisms, such as <i>Streptococcus thermophilus</i>, remains a crucial task in food biotechnology. The traditional choice of cryoprotectors is primarily based on experience, requires careful selection, and has limited reproducibility. In this study, we present an integrative approach that combines quantum chemical and molecular dynamics (MD) modeling and microbiological analyses to provide a rational assessment of cryoprotectants. Density functional theory (DFT) calculations were performed at the B3LYP-D3/def2-TZVP level to evaluate the thermodynamic characteristics of hydrogen bonding between water molecules and typical cryoprotectors, including sucrose, glucose, glycerin, and dimethyl sulfoxide (DMSO). The theoretical results were compared with experimental data on the survival of <i>S. thermophilus</i> after 1, 7, and 30&#xa0;days of storage at − 20&#xa0;°C. Molecular dynamics modeling was used to calculate the radial distribution functions (RDF) and the tetrahedral order parameter near cryoprotectors, which allowed a deeper understanding of the solvation structure and revealed a violation of the hydrogen bond structure. Sucrose had the most favorable Gibbs free energy values, which reflect the formation of a stable hydration shell and correspond to a high bacterial viability. On the other hand, glycerin and DMSO showed reduced long-term efficacy, probably due to cytotoxicity and recrystallization effects. These results demonstrate a clear relationship between the thermodynamics of hydrogen bonding and cryoprotective properties, highlighting the usefulness of DFT modeling in accelerating the rational design of cryoprotective compounds.</p>

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Molecular Mechanisms for Evaluating Cryoprotectants in Food Biotechnology

  • 期刊论文

  • 发表日期：

    2025年12月16日

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  • Vladislav S. Filozop,
  • Mikhail O. Volodarskiy,
  • Alexander S. Novikov,
  • Pavel V. Nesterov,
  • Mariia S. Ashikhmina,
  • Ekaterina V. Skorb

摘要

Preserving the viability of probiotic microorganisms, such as Streptococcus thermophilus, remains a crucial task in food biotechnology. The traditional choice of cryoprotectors is primarily based on experience, requires careful selection, and has limited reproducibility. In this study, we present an integrative approach that combines quantum chemical and molecular dynamics (MD) modeling and microbiological analyses to provide a rational assessment of cryoprotectants. Density functional theory (DFT) calculations were performed at the B3LYP-D3/def2-TZVP level to evaluate the thermodynamic characteristics of hydrogen bonding between water molecules and typical cryoprotectors, including sucrose, glucose, glycerin, and dimethyl sulfoxide (DMSO). The theoretical results were compared with experimental data on the survival of S. thermophilus after 1, 7, and 30 days of storage at − 20 °C. Molecular dynamics modeling was used to calculate the radial distribution functions (RDF) and the tetrahedral order parameter near cryoprotectors, which allowed a deeper understanding of the solvation structure and revealed a violation of the hydrogen bond structure. Sucrose had the most favorable Gibbs free energy values, which reflect the formation of a stable hydration shell and correspond to a high bacterial viability. On the other hand, glycerin and DMSO showed reduced long-term efficacy, probably due to cytotoxicity and recrystallization effects. These results demonstrate a clear relationship between the thermodynamics of hydrogen bonding and cryoprotective properties, highlighting the usefulness of DFT modeling in accelerating the rational design of cryoprotective compounds.