title: A Computational Way To Achieve More Effective Candidates for Photodynamic Therapy.
abstract: The purpose of the work described herein is to design highly efficient photosensitizers (PS) for photodynamic therapy (PDT) in theory. A series of expanded Zn porphyrins have been studied as light-activated PS. Their main photophysical properties are systematically calculated by using density functional theory and its time-dependent extension. The mechanisms of PDT are discussed. All the considered candidates exhibit intense absorption in the therapeutic window (600-800 nm), efficient intersystem crossing, and sufficient energy for singlet molecular oxygen production. Accordingly, the designed Zn pentaphyrins and sapphyrins would be proposed as potential PS for PDT. Moreover, the therapeutic effects of Zn pentaphyrins and sapphyrins are better than those of the referenced Zn iso-pentaphyrin. It is expected that the results could provide a new way to design and develop PS for PDT application.
authors.affiliation: International Joint Research Laboratory of Nano-Micro Architecture Chemistry, Institute of Theoretical Chemistry, Jilin University , Changchun 130023, China.|School of Chemistry and Chemical Engineering, Ningxia University , Yinchuan 750021, China.
authors.forename: Xin
authors.initials: X
authors.lastname: Wang
authors.affiliation: International Joint Research Laboratory of Nano-Micro Architecture Chemistry, Institute of Theoretical Chemistry, Jilin University , Changchun 130023, China.|Department of Chemistry, The Hong Kong University of Science and Technology , Clear Water Bay, Kowloon, Hong Kong SAR 999077, China.
authors.forename: Fu-Quan
authors.identifier: 0000-0001-9398-1407
authors.initials: FQ
authors.lastname: Bai
authors.affiliation: School of Chemistry and Chemical Engineering, Ningxia University , Yinchuan 750021, China.
authors.forename: Yingtao
authors.initials: Y
authors.lastname: Liu
authors.affiliation: International Joint Research Laboratory of Nano-Micro Architecture Chemistry, Institute of Theoretical Chemistry, Jilin University , Changchun 130023, China.
authors.forename: Yu
authors.initials: Y
authors.lastname: Wang
authors.affiliation: International Joint Research Laboratory of Nano-Micro Architecture Chemistry, Institute of Theoretical Chemistry, Jilin University , Changchun 130023, China.
authors.forename: Hong-Xing
authors.identifier: 0000-0001-5334-733X
authors.initials: HX
authors.lastname: Zhang
authors.affiliation: Department of Chemistry, The Hong Kong University of Science and Technology , Clear Water Bay, Kowloon, Hong Kong SAR 999077, China.
authors.forename: Zhenyang
authors.identifier: 0000-0003-4104-8767
authors.initials: Z
authors.lastname: Lin
mesh_terms: D003198:Computer Simulation; D015195:Drug Design; D008665:Metalloporphyrins / Q000737:chemistry*; D008958:Models, Molecular; D010778:Photochemotherapy / Q000379:methods*; D017319:Photosensitizing Agents / Q000737:chemistry*
chemical_list: D008665:Metalloporphyrins; D017319:Photosensitizing Agents; C017802:zinc hematoporphyrin