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Rational Design of Efficient Organic Phototherapeutic Agents via Perturbation Theory for Enhancing Anticancer Therapeutics
Author(s) -
Xu Yunjian,
Zhao Menglong,
Wu Licai,
Li Feiyang,
Li Mingdang,
Xie Mingjuan,
Liu Shujuan,
Huang Wei,
Zhao Qiang
Publication year - 2019
Publication title -
chemmedchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.201900302
Subject(s) - intersystem crossing , rational design , photothermal therapy , singlet oxygen , design elements and principles , singlet state , chemistry , combinatorial chemistry , computational chemistry , nanotechnology , photochemistry , chemical physics , materials science , atomic physics , physics , computer science , excited state , organic chemistry , software engineering , oxygen
The development of efficient phototherapeutic agents (PTA) through rational and specific principles exhibits great potential to the biomedical field. In this study, a facile and rational strategy was used to design PTA through perturbation theory. According to the theory, both the intersystem crossing rate for singlet oxygen generation and nonradiative transition for photothermal conversion efficiency can be simultaneously enhanced by the rational optimization of donor–acceptor groups, heavy atom number, and their functional positions, which can effectively decrease the energy gap between the singlet and triplet states and increase the spin‐orbit coupling constant. Finally, efficient PTA were obtained that showed excellent performance in multimode‐imaging‐guided synergetic photodynamic/photothermal therapy. This study therefore expands the intrinsic mechanism of organic PTA and should help guide the rational design of future organic PTA via perturbation theory.