モナスカス色素とホロ-オボトランスフェリンの結合メカニズムに関する多波長および分子動力学シミュレーションによる洞察

Yan Fan¹, Xi-Yuan Guan², Can-Huan Liang²

¹College of Food Science and Technology, Zhongkai University of Agriculture and Engineering, Guangzhou 510225, China; Key Laboratory of Green Processing and Intelligent Manufacturing of Lingnan Specialty Food, Ministry of Agriculture, Zhongkai University of Agriculture and Engineering, Guangzhou 510225, China.

|January 6, 2026

Abstract:

The widespread application of Monascus pigment (MP) is limited by its poor stability. To address this, a Holo-OVT/MP complex was constructed to enhance MP stability. The binding mechanism was investigated using multispectral analysis and computational simulations. Spectroscopic studies confirmed the specific binding of MP to Holo-OVT, inducing static fluorescence quenching of the protein. The thermodynamic parameters derived from Trp/Tyr fluorescence spectroscopy indicated spontaneous interactions. The lowest binding energy for the Holo-OVT/ MP complex was calculated as -6.49 kJ/mol. Hydrogen bonding, hydrophobic interactions, and van der Waals forces were the primary driving forces for the formation and stability of the complex. CD spectroscopy showed a 5.5 % decrease in α-helix and a 29.7 % increase in β-sheet content in Holo-OVT. MD results further demonstrated that MP binding induced conformational changes in Holo-OVT's secondary and tertiary structures. These findings provide a mechanistic basis for developing stable MP formulations applicable to food processing and storage.

キーワード:

結合メカニズムホロ-オボトランスフェリン分子動力学シミュレーションモナスカス色素多波長

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