Tuning the luminescent properties of benzophenanthridine alkaloids based natural products to guide the rational design of NIR BioAIEgens

IF 5.7 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces Pub Date : 2025-03-25 DOI:10.1016/j.surfin.2025.106311

Xinyu Lian , Yi Zeng , Haoran Wei , Yingli Niu , Xiaoyan Zheng

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Abstract

In this study, the relationship between molecular structure and photophysical properties of representative alkaloids (DHSAN, DHCHE, SAN, CHE) was systematically investigated by combining PCM and QM/MM models. The effects of the open-ring and closed-ring, ionic and non-ionic properties, as well as different environments on photophysical properties of these dyes were examined. We found that the AIE characteristics of open-ring dyes are mainly attributed by suppression of rotation and oscillation motions of O-methyl and N-methyl groups in crystalline states. The closed-ring dyes are insensitive to environments and demonstrate dual emissions due to structural rigidity. The emission of ionic dyes redshifted than those of non-ionic dyes. Especially, the open-ring and ionic dye CHE naturally combining AIE activity and red emission bears the best performance. Further molecular design proposed that the emission of 7-CHE and 8-CHE reach NIR region. This study provides theoretical guidance for rational design of BioAIEgens with pharmacological potential.

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来源期刊

Surfaces and Interfaces Chemistry-General Chemistry

CiteScore

8.50

自引率

6.50%

发文量

753

审稿时长

35 days

期刊介绍： The aim of the journal is to provide a respectful outlet for ''sound science'' papers in all research areas on surfaces and interfaces. We define sound science papers as papers that describe new and well-executed research, but that do not necessarily provide brand new insights or are merely a description of research results. Surfaces and Interfaces publishes research papers in all fields of surface science which may not always find the right home on first submission to our Elsevier sister journals (Applied Surface, Surface and Coatings Technology, Thin Solid Films)