DC pole | Wartość | Język |
dc.contributor.author | Chrobak, Elwira | - |
dc.contributor.author | Jastrzębska, Maria | - |
dc.contributor.author | Bębenek, Ewa | - |
dc.contributor.author | Kadela-Tomanek, Monika | - |
dc.contributor.author | Marciniec, Krzysztof | - |
dc.contributor.author | Latocha, Małgorzata | - |
dc.contributor.author | Wrzalik, Roman | - |
dc.contributor.author | Kusz, Joachim | - |
dc.contributor.author | Boryczka, Stanisław | - |
dc.date.accessioned | 2021-02-04T09:14:45Z | - |
dc.date.available | 2021-02-04T09:14:45Z | - |
dc.date.issued | 2021 | - |
dc.identifier.citation | "Molecules" Vol. 26, iss. 3 (2021), art. no. 737 | pl_PL |
dc.identifier.issn | 1420-3049 | - |
dc.identifier.uri | http://hdl.handle.net/20.500.12128/18809 | - |
dc.description.abstract | A series of 30-diethylphosphate derivatives of betulin were synthesized and evaluated
for their in vitro cytotoxic activity against human cancer cell lines, such as amelanotic melanoma
(C-32), glioblastoma (SNB-19), and two lines of breast cancer (T47D, MDA-MB-231). The molecular
structure and activities of the new compounds were also compared with their 29-phosphonate
analogs. Compounds 7a and 7b showed the highest activity against C-32 and SNB-19 cell lines. The
IC50 values for 7a were 2.15 and 0.91 M, and, for 7b, they were 0.76 and 0.8 M for the C-32 and
SNB-19 lines, respectively. The most potent compounds, 7a and 7b, were tested for their effects
on markers of apoptosis, such as H3, TP53, BAX, and BCL-2. For the whole series of phosphate
derivatives, a lipophilicity study was performed, and the ADME parameters were calculated. The
most active products were docked to the active site of the EGFR protein. The relative binding affinity
of selected phosphate betulin derivatives toward EGFR was compared with standard erlotinib on the
basis of ChemScore and KDEEP score. Positively, all derivatives docked inside the cavity and showed
significant interactions. Moreover, a molecular dynamics study also reveals that ligands 7a,b form
stable complexes and the plateau phase started after 7 ns. | pl_PL |
dc.language.iso | en | pl_PL |
dc.rights | Uznanie autorstwa 3.0 Polska | * |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/pl/ | * |
dc.subject | natural compounds | pl_PL |
dc.subject | betulin | pl_PL |
dc.subject | anticancer study | pl_PL |
dc.subject | molecular docking | pl_PL |
dc.subject | EGFR | pl_PL |
dc.title | Molecular structure, in vitro anticancer study and molecular docking of new phosphate derivatives of betulin | pl_PL |
dc.type | info:eu-repo/semantics/article | pl_PL |
dc.identifier.doi | 10.3390/molecules26030737 | - |
Pojawia się w kolekcji: | Artykuły (WNŚiT)
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