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Abstract <p>Linoleic acid (LA) is a fatty acid that cannot be synthesized by the body and is primarily found in plant seeds. It acts as a pro-inflammatory factor and its high consumption is associated with chronic inflammatory diseases. To better understand the effects of LA in the body, this study investigated its binding to human serum albumin (HSA) using spectroscopic and computational methods. Fluorescence measurements indicated a blue shift and increased emission intensity upon LA binding, consistent with reduced solvent exposure of Trp214. Far-UV CD showed alterations in HSA secondary structure. Esterase-activity assays suggested competitive inhibition by LA. Docking and Molecular dynamics results support van der Waals and weak hydrogen-bond-like interactions and reveal local flexibility changes consistent with the experimental data. This comprehensive analysis provides new insights into the LA-HSA interaction and the associated conformational changes in HSA, which correlate with its functional activity in the body.</p>

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Elucidation of the Interaction of Human Serum Albumin with Linoleic Acid Using Spectroscopic, Docking, and Molecular Dynamic Simulation Techniques

  • 期刊论文

  • 发表日期：

    2026年3月1日

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  • Peymaneh Shafaei,
  • Ali Asghar Rastegari,
  • Masoud Fouladgar

摘要

Abstract

Linoleic acid (LA) is a fatty acid that cannot be synthesized by the body and is primarily found in plant seeds. It acts as a pro-inflammatory factor and its high consumption is associated with chronic inflammatory diseases. To better understand the effects of LA in the body, this study investigated its binding to human serum albumin (HSA) using spectroscopic and computational methods. Fluorescence measurements indicated a blue shift and increased emission intensity upon LA binding, consistent with reduced solvent exposure of Trp214. Far-UV CD showed alterations in HSA secondary structure. Esterase-activity assays suggested competitive inhibition by LA. Docking and Molecular dynamics results support van der Waals and weak hydrogen-bond-like interactions and reveal local flexibility changes consistent with the experimental data. This comprehensive analysis provides new insights into the LA-HSA interaction and the associated conformational changes in HSA, which correlate with its functional activity in the body.