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. 2024 Aug 23;25(17):9170.
doi: 10.3390/ijms25179170.

Spectral Characteristics, In Silico Perspectives, Density Functional Theory (DFT), and Therapeutic Potential of Green-Extracted Phycocyanin from Spirulina

Velichka Andonova  1 , Krastena Nikolova  2 , Ivelin Iliev  3 , Svetlana Georgieva  3 , Nadezhda Petkova  4 , Mehran Feizi-Dehnayebi  5 , Stoyanka Nikolova  6 , Anelia Gerasimova  7
Affiliations

Spectral Characteristics, In Silico Perspectives, Density Functional Theory (DFT), and Therapeutic Potential of Green-Extracted Phycocyanin from Spirulina

Velichka Andonova et al. Int J Mol Sci. .

Abstract

Phycocyanin (PC) is a naturally occurring green pigment in Spirulina. It was extracted by ultrasonic extraction using green technology, and its structure was studied using IR- and NMR-spectroscopy. Spectral data confirmed the PC structure. This study also involves an in silico assessment of the diverse applications of green pigment PC. Utilizing QSAR, PreADME/T, SwissADME, and Pro-Tox, this study explores the safety profile, pharmacokinetics, and potential targets of PC. QSAR analysis reveals a favorable safety profile, with the parent structure and most metabolites showing no binding to DNA or proteins. PreADME/T indicates low skin permeability, excellent intestinal absorption, and medium permeability, supporting oral administration. Distribution analysis suggests moderate plasma protein binding and cautious blood-brain barrier permeability, guiding formulation strategies. Metabolism assessments highlight interactions with key cytochrome P450 enzymes, influencing drug interactions. Target prediction analysis unveils potential targets, suggesting diverse therapeutic effects, including cardiovascular benefits, anti-inflammatory activities, neuroprotection, and immune modulation. Based on the in silico analysis, PC holds promise for various applications due to its safety, bioavailability, and potential therapeutic benefits. Experimental validation is crucial to elucidate precise molecular mechanisms, ensuring safe and effective utilization in therapeutic and dietary contexts. DFT calculations, including geometry optimization, MEP analysis, HOMO-LUMO energy surface, and quantum reactivity parameters of the PC compound, were obtained using the B3LYP/6-311G(d,p) level. This integrated approach contributes to a comprehensive understanding of PC's pharmacological profile and informs future research directions.

Keywords: DFT; FTIR spectra; NMR spectra; Spirulina; metabolism; pharmacokinetics; phycocyanin; toxicity.

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Conflict of interest statement

The authors declare no conflicts of interest.

Figures

Figure 1
Figure 1
Application as food additives, natural colorants, and fluorescent probes, and the pharmaceutical potentials of PBPs (APC, PC and PE) [8].
Figure 2
Figure 2
FTIR spectrum of PC.
Figure 3
Figure 3
13C-NMR of PC.
Figure 4
Figure 4
Optimized structure (a) and MEP surface (b) of PC molecule under DFT calculation.
Figure 5
Figure 5
HOMO and LUMO surfaces of PC molecule obtained from DFT calculation.
See this image and copyright information in PMC

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