Theoretical Investigation of Ru(II) Complexes as Photosensitizer for Photodynamic Therapy  

作　　者：Bamba Kafoumba Ouattara Lamoussa Massapihanhoro Pierre Ouattara Ouattara Wawohinlin Patrice Diarrassouba Fatogoma N’guessan Kouakou Nobel Ehouman Ahissan Donatien Ziao Nahossé Bamba Kafoumba;Ouattara Lamoussa;Massapihanhoro Pierre Ouattara;Ouattara Wawohinlin Patrice;Diarrassouba Fatogoma;N’guessan Kouakou Nobel;Ehouman Ahissan Donatien;Ziao Nahossé(Laboratoire de Thermodynamique et Physico-Chimie du Milieu, Université Nangui Abrogoua, Abidjan, Cote d’Ivoire)

机构地区：[1]Laboratoire de Thermodynamique et Physico-Chimie du Milieu, Université Nangui Abrogoua, Abidjan, Cote d’Ivoire

出　　处：《Computational Molecular Bioscience》2022年第2期109-121,共13页计算分子生物学（英文）

摘　　要：This work was undertaken to see how Ru II complexes can be suitable for photodynamic therapy through theoretical prediction. For that, four Ru II complexes, α-RuCl₂(Azpy)₂, ,  and  were used in unrestricted state by providing with no more energy than 2.68 eV. The unrestricted state allows the complex molecule to display each of its electrons in one orbital. All the calculations such as optimization, frequency and TD-DFT calculations were performed at WB97XD/Lanl2dz level. It resulted from this investigation that Ru II complexes are active for both mechanisms suitable for photodynamic therapy in presence or absence of ³O₂. Moreover, this reaction was assumed to take place only with Guanine DNA base as demonstrated in literature. Therefore, Guanine is admitted as the base most reacting with ruthenium complexes for photodynamic therapy. This work confirms our prediction regarding metallic complexes that are assumed to be photosensitized in condition that an electron must be isolated to favor the excitation. Nevertheless, Ru II complexes are found suitable for superficial therapy while Ru III must be active for deep therapy.This work was undertaken to see how Ru II complexes can be suitable for photodynamic therapy through theoretical prediction. For that, four Ru II complexes, α-RuCl₂(Azpy)₂, ,  and  were used in unrestricted state by providing with no more energy than 2.68 eV. The unrestricted state allows the complex molecule to display each of its electrons in one orbital. All the calculations such as optimization, frequency and TD-DFT calculations were performed at WB97XD/Lanl2dz level. It resulted from this investigation that Ru II complexes are active for both mechanisms suitable for photodynamic therapy in presence or absence of ³O₂. Moreover, this reaction was assumed to take place only with Guanine DNA base as demonstrated in literature. Therefore, Guanine is admitted as the base most reacting with ruthenium complexes for photodynamic therapy. This work confirms our prediction regarding metallic complexes that are assumed to be photosensitized in condition that an electron must be isolated to favor the excitation. Nevertheless, Ru II complexes are found suitable for superficial therapy while Ru III must be active for deep therapy.

关 键 词：TD-DFT Ru(II) Photo-Dynamic Therapy (PDT) (Un)restricted Model 

分 类 号：O62[理学—有机化学]