DNA诱导的水界面界面水和不同形式杀菌剂烃链的重组：振动总和频率产生研究,The Journal of Physical Chemistry C

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DNA诱导的水界面界面水和不同形式杀菌剂烃链的重组：振动总和频率产生研究
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2021-01-29 , DOI: 10.1021/acs.jpcc.0c10084
Biswajit Biswas ₁ , Prashant Chandra Singh ₁

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杀菌剂根据其浓度在空气/水界面处采用不同的结构，这会影响其对真菌的效力。但是，杀真菌剂的非靶向作用会对其他生物造成遗传毒性，这导致了几种严重的疾病，例如癌症，神经退行性疾病和发育问题。因此，了解DNA对空气/水界面处杀菌剂不同结构的影响至关重要。已经实施了表面选择性振动总和频率生成技术，以了解DNA对杀菌剂（即空气/水界面处的dodine）的影响。浓度不断增加的多丁烃链在空气/水界面处采用无序，有序和堆积形式。通过去除界面水，DNA在空气/水界面处以无序，有序和堆积的形式更接近于带正电荷的多德定头基，并重新排列了多德定头基下方的水的氢键。有趣的是，DNA还可通过调节gauche缺陷和dodine烃链的取向顺序来增加无序和有序dodine在空气/水界面处的烃链顺序。与无序和有序的dodine不同，在空气/水界面的填充dodine中添加DNA不会影响其烃链的有序性。DNA对dodine的界面水和烃链的显着重组可能有助于理解dodine的非靶向遗传毒性作用的机制。

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DNA-Induced Restructuring of Interfacial Water and the Hydrocarbon Chain of Different Forms of Fungicide at the Water Interface: Vibrational Sum Frequency Generation Study

Fungicides adopt different structures at the air/water interface depending on their concentration, which affects their potency against fungi. However, the nontargeted action of fungicides causes a genotoxic effect on other organisms, which is responsible for several serious diseases such as cancer, neurodegenerative disorders, and developmental problems. Hence, understanding the effect of DNA on the different structures of fungicides at the air/water interface is essential. The surface-selective vibrational sum frequency generation technique has been implemented to obtain insights into the effect of DNA on the fungicide, namely, dodine at the air/water interface. The hydrocarbon chain of dodine with an increasing concentration adopts disordered, ordered, and packed forms at the air/water interface. DNA gets closer to the positively charged head group of dodine at the air/water interface in its disordered, ordered, and packed forms by removing the interfacial water and reorganizes the hydrogen bonding of water beneath the head group of dodine. Interestingly, DNA also increases the ordering of the hydrocarbon chain of disordered and ordered dodine at the air/water interface by modulating the gauche defect and orientational ordering of the hydrocarbon chain of dodine. Unlike the disordered and ordered dodine, the addition of DNA at the packed dodine on the air/water interface does not affect the ordering of its hydrocarbon chain. The significant reorganization of the interfacial water and the hydrocarbon chain of dodine by DNA can be useful for understanding the mechanism of the nontargeted genotoxic effects of dodine.

更新日期：2021-02-11

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