数字农科院2.0

Probing the Interaction between Isoflucypram Fungicides and Human Serum Albumin: Multiple Spectroscopic and Molecular Modeling Investigations

文献类型： 外文期刊

作者： Li, Xiangshuai;Yan, Xiaojing;Yang, Daibin;Chen, Shuning;Yuan, Huizhu

作者机构：

关键词： isoflucypram;mechanism;human serum albumin;multiple spectroscopic methods;docking simulation

期刊名称： INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

ISSN： 1661-6596

年卷期： 2023 年 24 卷 15 期

页码：

收录情况： SCIE（2023版）

摘要： To better understand the potential toxicity risks of isoflucypram in humans, The interaction between isoflucypram and HSA (human serum albumin) was studied through molecular docking, molecular dynamics simulations, ultraviolet-visible absorption, fluorescence, synchronous fluorescence, three-dimensional fluorescence, Fourier transform infrared spectroscopies, and circular dichroism spectroscopies. The interaction details were studied using the molecular docking method and molecular dynamics simulation method. The results revealed that the effect of isoflucypram on human serum albumin was mixed (static and dynamic) quenching. Additionally, we were able to obtain important information on the number of binding sites, binding constants, and binding distance. The interaction between isoflucypram and human serum albumin occurred mainly through hydrogen bonds and van der Waals forces. Spectroscopic results showed that isoflucypram caused conformational changes in HSA (human serum albumin), in which the & alpha;-helix was transformed into a & beta;-turn, & beta;-sheet, and random coil, causing the HSA structure to loosen. By providing new insights into the mechanism of binding between isoflucypram and human serum albumin, our study has important implications for assessing the potential toxicity risks associated with isoflucypram exposure.

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