分子对接技术筛选鲈鱼肌球蛋白中黄嘌呤氧化酶抑制肽
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国家自然科学基金项目(31972107,31471639);国家重点研发计划专项课题(2019YFD0901702)


Screening of Xanthine Oxidase Inhibitory Peptide from Bass Myosin by Molecular Docking
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    摘要:

    传统的蛋白提纯方法需经过分离、收集、纯化和结构解析,过于繁琐且耗时。本文以虚拟酶解及分子对接技术筛选鲈鱼肌球蛋白中黄嘌呤氧化酶(XOD)抑制肽,利用Discovery studio 2017 R2 Client (DS2017)软件预测其药物代谢动力学(ADMET)性质,并进行分子对接。利用高效液相色谱技术和抑制超氧阴离子自由基试剂盒对筛选出的肽进行活性验证,高效液相色谱条件为:柱温 45 ℃,流动相=V甲醇 ∶ V混合液(V水 ∶ V冰乙酸 ∶ V四丁基氢氧化铵= 997 ∶ 1.5 ∶ 1.5)=5 ∶ 95,检测波长254 nm,流速0.5 mL/min,进样量10 μL。最终成功筛选到1个六肽DEEIDN,其ADMET性质良好,并可与XOD结合。活性验证结果显示其具有良好的XOD抑制率,半抑制浓度IC50值为0.503 mg/mL,且可有效清除对人体产生损伤的超氧阴离子。

    Abstract:

    Because the traditional methods of protein purification need to go through separation, collection, purification and structure analysis, it is too cumbersome and time-consuming. In this paper, virtual enzymolysis and molecular docking technology were used to screen xanthine oxidase(XOD) inhibitory peptide in bass myosin, and ADMET properties were predicted by Discovery studio 2017 R2 client (DS2017) software, and molecular docking was carried out. Then, the activity of the selected peptide was verified by high performance liquid chromatography(HPLC) and superoxide radical inhibition kit. The HPLC conditions were: column temperature 45℃, mobile phase = V methanol ∶ V mixture( V water ∶ V glacial acetic acid ∶ V tetrabutylammonium hydroxide = 997 ∶ 1.5 ∶ 1.5) = 5 ∶ 95, detection wavelength 254 nm, flow rate 0.5 mL/min, and injection volume 10 μL. Finally, a six peptide DEEIDN was successfully screened, its ADMET property was good, and it could be successfully combined with XOD. The activity verification results showed that it had good XOD inhibition rate, its semi inhibition concentration IC50 value was 0.503 mg/mL, and it could produce the activity unit of inhibiting superoxide anion free radical, so as to effectively remove the superoxide anion which caused damage to human body.

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赵贵琴;李婷婷;宋敏杰;孙宏;励建荣;谢晶;邓尚贵.分子对接技术筛选鲈鱼肌球蛋白中黄嘌呤氧化酶抑制肽[J].中国食品学报,2021,21(6):81-91

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  • 在线发布日期: 2021-07-16
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