From dye-sensitized solar cells to photodynamic therapy, the design of new photosensitizers involves different computational strategies. In this work, we present selected examples aiming at illustrating the limitations and advantages of each selected strategy, as well as listing useful descriptors. Hybrid functionals are reasonable approaches to determine properties related to the electronic absorption spectrum; however, for metallic complexes such as metalloporphyrins, one may be careful in selecting the DFT approach. Self-aggregation of dyes is a phenomenon the experimentalists try to avoid, and it is essential to include dispersion corrections and solvation effects to understand the energetics of this process. Aggregation may be driven by π-stacking or hydrophobic effects, depending on the dye composition. Besides all those characteristics, the design of a new photosensitizer may involve evaluating substitution and anchoring groups, push-pull effects, photostability, and reaction mechanisms in the excited states.
Ciprofibrate (CIP) is a highly lipophilic and poorly water-soluble drug, typically used for dyslipidemia treatment. Although it is already commercialized in capsules, no previous studies report its solid-state structure; thus, information about the correlation with its physicochemical properties lacking. In parallel, recent studies have led to the improvement of drug administration, including encapsulation in polymeric nanoparticles (NPs). Here, we present CIP’s crystal structure determined by PDRX data. We also propose an encapsulation method for CIP in micelles produced from Pluronic P123/F127 and PEO-b-PCL, aiming to improve its solubility, hydrophilicity, and delivery. We determined the NPs’ physicochemical properties by DLS, SLS, ELS, and SAXS and the loaded drug amount by UV-Vis spectroscopy. Micelles showed sizes around 10–20 nm for Pluronic and 35–45 nm for the PEO-b-PCL NPs with slightly negative surface charge and successful CIP loading, especially for the latter; a substantial reduction in ζ-potential may be evidenced. For Pluronic nanoparticles, we scanned different conditions for the CIP loading, and its encapsulation efficiency was reduced while the drug content increased in the nanoprecipitation protocol. We also performed in vitro release experiments; results demonstrate that probe release is driven by Fickian diffusion for the Pluronic NPs and a zero-order model for PEO-b-PCL NPs.
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