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生物物理和结构洞察力对阿萨梅西福斯-DNA相互作用

Pratik Singh¹, Priyanka Gopi¹, Majji Sai Sudha Rani¹

¹Amity Institute of Forensic Sciences, Amity University, Noida, Uttar Pradesh 201303, India.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

|March 2, 2025

概括

阿萨米提 (AZA) 是一种有机酸盐农药,通过沟结合与DNA结合,特别是富含AT的区域. 这种由键和范德瓦尔斯力驱动的相互作用突出了AZA.

科学领域:

环境化学环境化学
毒理学毒理学毒理学
分子生物学分子生物学

背景情况:

阿萨米提 (AZA) 是一种有机类农药,以胆酶抑制和对非标生物的风险而闻名.
它的高水溶性导致环境污染和人类通过生物积累的潜在暴露.
了解AZA与DNA的相互作用对于评估其基因毒性潜力至关重要.

研究的目的:

为了研究阿萨梅西福斯 (AZA) 的DNA结合潜力.
阐明AZA与DNA相互作用背后的分子机制.
评估AZA与DNA的热力学参数和结合亲和力.

主要方法:

使用in silico计算技术来分析AZA-DNA相互作用.
光光谱学被用来研究AZA与小牛胸腺DNA (Ct-DNA) 在不同温度 (288 K,298 K,308 K) 的结合.
进行了热力学分析以确定结合特性.

主要成果:

在分析中发现,结对于稳定AZA-DNA复合体至关重要.
AZA优先结合CT-DNA的富含AT的区域,作为沟结合剂.
光谱学表明AZA与CT-DNA的结合亲和力中等 (温度范围从3.868到0.0061x10^4 LM^-1不等).
热力学分析证实了由键和范德瓦尔斯力促进的自发的,由力驱动的结合过程.

结论:

AZA通过沟结合与DNA相互作用,主要是在富含AT的部位,由键稳定.
结合过程在热力学上是有利的,由变化驱动.
这些发现为AZA的基因毒性潜力提供了分子洞察力,并为风险评估提供了信息.

关键词:

亚萨梅西斯是一种这就是CT-DNA.分子建模分子建模有机酸盐是一种有机酸盐.毒性概况分析有毒性概况

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