Original scientific paper

https://doi.org/10.5562/cca3789

Docking Studies of Porphyrin-based Photosensitizers on Rhombellanes

Raluca Pop ; Faculty of Pharmacy, University of Medicine and Pharmacy “Victor Babeş” Timisoara, Eftimie Murgu Square 2, 300041 Timişoara, Romania
Mihai Medeleanu ; University Politehnica of Timisoara, Faculty of Industrial Chemistry and Environmental Engineering, C. Telbisz 6, 300001, Timisoara, Romania

Abstract

Photodynamic therapy represents an alternative and/or adjuvant method for the treatment of superficial tumors; this way, there is an increased interest regarding the design of new photosensitizers with improved properties. The aim of the paper is to study the interactions among five substituted porphyrins and some rhombellanes (seven cube-rhombellane homeomorphs, C-rbl, with amide structures). The aforementioned porphyrins have been characterized and have been docked to the surface of the rhombellanes; comparisons with the results obtained for fullerene C60 have been performed. The best binding affinities have been obtained for the fluoro-substituted porphyrin docked on the larger rhombellane structures. The results outline that the hydrophobicity of the ligands plays an important role and represents a good indicator of searching for porphyrins with hydrophobic character for future investigations.

This work is licensed under a Creative Commons Attribution 4.0 International License.

Keywords

rhombellanes; photodynamic therapy; photosensitizers; porphyrins; molecular docking

Hrčak ID:

265019

URI

https://hrcak.srce.hr/265019

Publication date:

25.4.2021.

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