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Exploring details about structure requirements based on antioxidant tripeptide derived from β-Lactoglobulin by in silico approaches

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Abstract

β-Lactoglobulin is one of the proteins in milk possessing antioxidant activity. The peptides derived from β-Lactoglobulin exhibit higher antioxidant activities than the most commonly used antioxidant. Furthermore, the detailed structure–activity relationship of these antioxidant peptides has not been elucidated. Therefore, in the present work, two-dimensional quantitative structure–activity relationship (2D-QSAR) and three-dimensional quantitative structure–activity relationship (3D-QSAR) models were constructed to investigate the structural factors affecting activities and gave information for the rational design of novel antioxidant peptides. After calculation and screening of molecular descriptors, linear and nonlinear models were developed by multiple linear regression (MLR), partial least squares regression (PLSR) and support vector machines (SVM) approaches. The statistical parameters are as follows: R2 = 0.643, Q2 = 0.553/MLR, R2 = 0.612, Q2 = 0.5278/PLSR, R2 = 0.7085, Q2 = 0.6887/SVM, indicating that the SVM model is superior to the MLR and PLSR models. In addition, in the 3D-QSAR models, the Dragon-CoMFA (R2cv = 0.537, R2pred = 0.5201) and Dragon-CoMSIA (R2cv = 0.665, R2pred = 0.6489) methods were conducted to predict the antioxidant activities. Comparison of statistical parameters illustrates that the suitability of Dragon-CoMSIA is superior to the Dragon-CoMFA model. The results show the robustness and excellent prediction of the proposed models, and would be applied for modifying and designing novel and potent antioxidant peptides.

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Availability of data and materials

The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Funding

The study was supported by the National Natural Science Foundation of China (No. 32001699).

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Author notes

  1. Fangfang Wang and Menghao Wen have contributed equally to this work.

Authors and Affiliations

  1. School of Life Science, Linyi University, Linyi, 276000, China

    Fangfang Wang & Menghao Wen

  2. State Key Laboratory of Functions and Applications of Medicinal Plants, College of Basic Medical, Guizhou Medical University, Guizhou, 550004, China

    Bo Zhou

Authors
  1. Fangfang Wang
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  2. Menghao Wen
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  3. Bo Zhou
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Contributions

All authors contributed to the study conception and design. Conceptualization and writing—original draft was performed by Fangfang Wang and Menghao Wen. Software and visualization was performed by Bo Zhou. All authors commented on previous versions of the manuscript. All authors read and approved the final manuscript.

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Correspondence to Fangfang Wang.

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Wang, F., Wen, M. & Zhou, B. Exploring details about structure requirements based on antioxidant tripeptide derived from β-Lactoglobulin by in silico approaches. Amino Acids 55, 1909–1922 (2023). https://doi.org/10.1007/s00726-023-03350-w

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