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下一代生物修复:分子解码真菌乳酸酶,以有效降解双甲及其衍生物

Reyhaneh Kalhor¹, Mahdieh Ameri Shah Reza¹, Rahim Aali²

¹Cellular and Molecular Research Center, Qom University of Medical Sciences, Qom, Iran.

International journal of biological macromolecules

|July 7, 2025

概括

计算分析显示,特定的白色腐烂真菌酶酶有效地与各种双污染物结合. 这一发现为开发新的生物修复策略提供了有希望的基础,以打击这些内分泌干扰物的环境污染.

科学领域:

环境科学环境科学
生物化学生物化学
计算生物学计算生物学

背景情况:

双A (BPA) 和其衍生物是持久性环境污染物,具有有毒的,抗雄激素的内分泌干扰性质.
尽管采取了监管措施,但解决这些化合物的环境持久性和生物积累仍然是一个重大的全球挑战.

研究的目的:

通过计算来描述各种双衍生物和来自白色腐烂真菌的乳酶 (Lac) 之间的原子级相互作用.
为潜在的生物修复应用确定具有高结合亲和度的特定酶-污染物对.

主要方法:

采用先进的计算技术,包括使用AutoDock Vina进行分子对接和使用GROMACS进行分子动力学模拟.
分析了选择双衍生物和真菌乳酸酶之间的相互作用的结合亲和性和复杂稳定性.

主要成果:

对特定的Lac-bisphenol对确定了高结合亲和力:来自Botrytis aclada的Lac含有BPA和BPS,来自Trametes hirsuta的Lac含有BPAF,以及来自Rigidoporus microporus的Lac含有BPE和BPF.
分子动力学模拟证实了这些酶抑制剂复合物的稳定性超过100 ns,具有较低的RMSD值和计算的结合自由能量.
特定的结合亲和度在 -7.7 kcal/mol (BPS-B. 亚克拉达湖) 至8.5千卡/毫升 (BPAF-T. hirsuta湖).

结论:

这项研究提供了对双衍生物的酶降解机制的关键见解,由真菌laccases.
这些发现建立了一个计算框架,用于设计下一代生物修复策略,针对双污染.
建议进行进一步的体外验证,以确认计算预测并评估实际有效性.

关键词:

双 A 是一种双.环境污染环境污染拉卡斯 (Laccase) 是一个古老的城市.分子对接是分子对接.分子动态刺激的分子动态刺激.

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