Biochemical, Structural Analysis, and Docking Studies of Spiropyrazoline Derivatives - Publikacja - MOST Wiedzy

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Biochemical, Structural Analysis, and Docking Studies of Spiropyrazoline Derivatives

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In this study, we evaluated the antiproliferative potential, DNA damage, crystal struc‐ tures, and docking calculation of two spiropyrazoline derivatives. The main focus of the research was to evaluate the antiproliferative potential of synthesized compounds towards eight cancer cell lines. Compound I demonstrated promising antiproliferative properties, especially toward the HL60 cell line, for which IC50 was equal to 9.4 μM/L. The analysis of DNA damage by the comet assay showed that compound II caused DNA damage to tumor lineage cells to a greater extent than compound I. The level of damage to tumor cells of the HEC‐1‐A lineage was 23%. The determination of apoptotic and necrotic cell fractions by fluorescence microscopy indicated that cells treated with spiropyrazoline‐based analogues were entering the early phase of programmed cell death. Com‐ pounds I and II depolarized the mitochondrial membranes of cancer cells. Furthermore, we per‐ formed simple docking calculations, which indicated that the obtained compounds are able to bind to the PARP1 active site, at least theoretically (the free energy of binding values for compound I and II were −9.7 and 8.7 kcal mol−1, respectively). In silico studies of the influence of the studied com‐ pounds on PARP1 were confirmed in vitro with the use of eight cancer cell lines. The degradation of the PARP1 enzyme was observed, with compound I characterized by a higher protein degrada‐ tion activity.

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Informacje szczegółowe

Kategoria:
Publikacja w czasopiśmie
Typ:
artykuły w czasopismach
Opublikowano w:
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES nr 23,
ISSN: 1661-6596
Język:
angielski
Rok wydania:
2022
Opis bibliograficzny:
Adamus-Grabicka A., Daśko M., Hikisz P., Kusz J., Malecka M., Budzisz E.: Biochemical, Structural Analysis, and Docking Studies of Spiropyrazoline Derivatives// INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES -Vol. 23,iss. 11 (2022), s.6061-
DOI:
Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.3390/ijms23116061
Weryfikacja:
Politechnika Gdańska

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