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N-亚硝基二甲胺污染的雷尼替丁对洋葱细胞的遗传毒性效应以及通过密度泛函理论和分子动力学模拟研究揭示致癌机制

Genotoxic effects of NDMA-contaminated ranitidine on Allium cepa cells and unveiling carcinogenic mechanisms via DFT and molecular dynamics simulation study.

作者信息

Kaly Mst Kusum, Rahman Md Ekhtiar, Rana Md Sohel, Acharjee Uzzal Kumar, Nasirujjaman Khondokar

机构信息

Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi, 6205, Bangladesh.

出版信息

Sci Rep. 2024 Dec 28;14(1):31419. doi: 10.1038/s41598-024-82984-6.

DOI:10.1038/s41598-024-82984-6
PMID:39733169
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11682305/
Abstract

This study investigated the potential genotoxic and carcinogenic effects of N-nitrosodimethylamine (NDMA), a hazardous compound found in ranitidine formulations that are used to treat excessive stomach acid. The study first examined the effects of NDMA-contaminated ranitidine formulation on Allium cepa root growth and mitotic activity. The results demonstrated dose-dependent decreases in both root growth and mitotic index indicating genotoxicity and cell division disruption. Elevated concentrations of ranitidine correlated with increased chromosomal aberrations indicating genotoxic capabilities. These outcomes underscored that NDMA contaminated ranitidine exposure triggers genotoxicity hampering cell division and inducing chromosomal aberrations. Electronic characteristics of NDMA revealed its electrophilic nature suggesting its capability to create covalent adducts with DNA bases fostering genotoxic and carcinogenic characteristics. Molecular docking analysis showed the interactions of NDMA with DNA including hydrogen bonds and carbon-hydrogen interactions with nucleotide bases forming DNA adducts. Molecular dynamics simulations showcased the dynamic behavior of the DNA-NDMA complex over time with structural fluctuations. Dynamic hydrogen bond fluctuations implied interactive intricacies between solute and solvent molecules. Overall, this study illuminates how NDMA-contaminated ranitidine could trigger DNA damage and potentially contribute to carcinogenesis. It emphasizes the urgency of minimizing exposure to this perilous and hazardous compound.

摘要

本研究调查了N-亚硝基二甲胺（NDMA）的潜在遗传毒性和致癌作用，NDMA是一种在用于治疗胃酸过多的雷尼替丁制剂中发现的有害化合物。该研究首先检测了受NDMA污染的雷尼替丁制剂对洋葱根尖生长和有丝分裂活性的影响。结果表明，根生长和有丝分裂指数呈剂量依赖性下降，表明存在遗传毒性和细胞分裂破坏。雷尼替丁浓度升高与染色体畸变增加相关，表明其具有遗传毒性。这些结果强调，接触受NDMA污染的雷尼替丁会引发遗传毒性，阻碍细胞分裂并诱导染色体畸变。NDMA的电子特性显示其亲电性质，表明它有能力与DNA碱基形成共价加合物，从而增强遗传毒性和致癌特性。分子对接分析显示了NDMA与DNA的相互作用，包括与核苷酸碱基的氢键和碳氢键相互作用，形成DNA加合物。分子动力学模拟展示了DNA-NDMA复合物随时间的动态行为以及结构波动。动态氢键波动暗示了溶质和溶剂分子之间复杂的相互作用。总体而言，本研究阐明了受NDMA污染的雷尼替丁如何引发DNA损伤并可能导致癌症发生。它强调了尽量减少接触这种危险化合物的紧迫性。

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