Porphyrin photosensitizer molecules as effective medicine candidates for photodynamic therapy: electronic structure information aided design

WH Yin, PY Li, HH Huang, L Feng, SH Liu, X Liu… - RSC …, 2024 - pubs.rsc.org
Traditional photosensitizers (PS) in photodynamic therapy (PDT) have restricted tissue
penetrability of light and a lack of selectivity for tumor cells, which diminishes the efficiency of …

Metal–organic frameworks harness Cu chelating and photooxidation against amyloid β aggregation in vivo

D Yu, Y Guan, F Bai, Z Du, N Gao… - … –A European Journal, 2019 - Wiley Online Library
Recently, photooxygenation of amyloid β (Aβ) has emerged as an effective way to inhibit Aβ
aggregation in Alzheimer's disease (AD) treatment. However, their further application has …

DFT and TD-DFT calculations for electronic, magnetic, and optical characteristics of the 3d transition metal complexes for hexaazabipyH2

HM Badran, KM Eid, HO Al-Nadary… - … and Theoretical Chemistry, 2023 - Elsevier
The electronic, magnetic, and optical characteristics of hexaazabipyH2 molecule (HA) and
the 3d transition metal complexes for hexaazabipyH2 (TMHA) are investigated utilizing DFT …

Theoretical study of blue‐green iridium (III) complexes with low‐efficiency roll‐off properties for application in phosphorescent organic light‐emitting diodes

HY Chi, Y Ji, YK Zhang, XM Zhao, SJ Qu… - Applied …, 2024 - Wiley Online Library
To find an array of suitable materials for phosphorescent organic light‐emitting diodes
(OLEDs), in this paper, we design six blue‐green phosphorescent Ir (III) complexes that …

Synergistic Effects in PtII–Porphyrinoid Dyes as Candidates for a Dual‐Action Anticancer Therapy: A Theoretical Exploration

ME Alberto, C Adamo - Chemistry–A European Journal, 2017 - Wiley Online Library
The combination of a photosensitizer (PS) with a cisplatin‐like unit represents a challenging
strategy to increase the effectiveness of photodynamic therapy and to afford a dual‐action …

Construction of Photosensitizer Candidates in Photodynamic Therapy: Computer Aided Design, Calculation, and Screening

WH Yin, Y Liu, HH Huang, PY Li, X Liu… - The Journal of Organic …, 2025 - ACS Publications
Thiophene and pyrrole units are extensively utilized in light-responsive materials and have
significantly advanced the field of organic photovoltaics (OPV). This progress has inspired …

Oxidovanadium (V) complexes as promising anticancer photosensitizers

L Noriega, ME Castro, JM Perez-Aguilar… - Journal of inorganic …, 2020 - Elsevier
Photodynamic therapy (PDT) is an alternative treatment widely used against cancer. PDT
requires molecular systems, known as photosensitizers (PS), which not only exhibit strong …

Theoretical study on a series of Blue-Green Ir (III) complexes used in OLED

HY Chi, GQ Xi, XM Zhao, SJ Qu, X Liu, Y Ji… - Molecular …, 2023 - Taylor & Francis
Here six phosphorescent heteroleptic cyclometalated Ir (III) complexes were theoretically
designed to identify some suitable OLED materials.(fppzb) 2Ir (acac),(fppzb) 2Ir (tpip),(dfbdp) …

Novel modified BODIPY–C60 as photosensitizer in photodynamic therapy

S Rahmani, M Li, Z Karimi, X Zhao - Computational and Theoretical …, 2022 - Elsevier
We have designed a novel BF 2-chelated azadipyrromethene-fullerene dyad as a highly
efficient photosensitizer (PS) for photodynamic therapy (PDT) at the B3LYP/6-31G (d)∼ …

A theoretical study on blue‐green phosphorescent iridium (III) complexes with low‐efficiency roll‐off properties

HY Chi, GQ Xi, X Liu, HH Zhang, Y Ji… - Journal of Physical …, 2023 - Wiley Online Library
Here, eight phosphorescent heteroleptic cyclometalated Ir (III) complexes were theoretically
designed to identify some suitable organic light‐emitting diode materials.(F2‐PYBPY) 2Ir …