Abstract

The β-Lactoglobulin (βLG) is a major whey protein that has the potential to bind various ligands; hence it is used as a model protein in protein-ligand interaction studies. Vitamin B12 is an essential nutrient for the human body, which helps in the synthesis of DNA, proteins, and the production of red blood cells. Binding interaction of vitamin B12 with βLG will help to understand the potency of βLG as a transporter for vitamin B12. Our experimental findings already showed that βLG binds with vitamin B12 successfully (Swain et al., 2020 Swain, B. C., Subadini, S., Rout, J., Mishra, P. P., Sahoo, H., & Tripathy, U. (2020). Biophysical study on complex formation between β-Lactoglobulin and vitamin B12. Food Chemistry, 312, 126064. https://doi.org/10.1016/j.foodchem.2019.126064[Crossref], [PubMed], [Web of Science ®] , [Google Scholar]). Nevertheless, to further support our experimental results firmly, here, we have employed computational tools such as molecular docking and molecular dynamics (MD) simulation. The molecular docking technique was used to elucidate the probable binding sites and binding affinity of vitamin B12 on βLG. The docked complex of vitamin B12 with βLG was subjected to MD simulation to investigate its stability and other interaction properties over a time frame. The study revealed that the compound is stable, and vitamin B12 imposes no change to the secondary structure of the βLG. The computational results agree reasonably well with our experimental study.

摘要

β-乳球蛋白 (βLG) 是一种主要的乳清蛋白，具有结合各种配体的潜力；因此它被用作蛋白质-配体相互作用研究中的模型蛋白质。维生素 B12 是人体必需的营养素，有助于 DNA、蛋白质的合成和红细胞的产生。维生素 B12 与 βLG 的结合相互作用将有助于了解 βLG 作为维生素 B12 转运蛋白的效力。我们的实验结果已经表明，βLG 与维生素 B12 成功结合（Swain 等人，2020 Swain, BC , Subadini, S. , Rout, J. , Mishra, PP , Sahoo, H.和Tripathy, U. ( 2020 )。β-乳球蛋白与维生素B12复合物形成的生物物理研究。食品化学，312，126064 。 _ https://doi.org/10.1016/j.foodchem.2019.126064 [Crossref]、[PubMed]、[Web of Science®]、 [Google Scholar]）。然而，为了进一步坚定地支持我们的实验结果，我们在这里使用了分子对接和分子动力学（MD）模拟等计算工具。分子对接技术用于阐明维生素B12对βLG的可能结合位点和结合亲和力。对维生素 B12 与 βLG 的对接复合物进行 MD 模拟，以研究其在一段时间内的稳定性和其他相互作用特性。研究表明，该化合物是稳定的，维生素 B12 对 βLG 的二级结构没有影响。计算结果与我们的实验研究相当吻合。