Stępnik, K.; Kukula-Koch, W.; Plazinski, W.; Rybicka, M.; Gawel, K. Neuroprotective Properties of Oleanolic Acid—Computational-Driven Molecular Research Combined with In Vitro and In Vivo Experiments. Pharmaceuticals2023, 16, 1234.
Stępnik, K.; Kukula-Koch, W.; Plazinski, W.; Rybicka, M.; Gawel, K. Neuroprotective Properties of Oleanolic Acid—Computational-Driven Molecular Research Combined with In Vitro and In Vivo Experiments. Pharmaceuticals 2023, 16, 1234.
Stępnik, K.; Kukula-Koch, W.; Plazinski, W.; Rybicka, M.; Gawel, K. Neuroprotective Properties of Oleanolic Acid—Computational-Driven Molecular Research Combined with In Vitro and In Vivo Experiments. Pharmaceuticals2023, 16, 1234.
Stępnik, K.; Kukula-Koch, W.; Plazinski, W.; Rybicka, M.; Gawel, K. Neuroprotective Properties of Oleanolic Acid—Computational-Driven Molecular Research Combined with In Vitro and In Vivo Experiments. Pharmaceuticals 2023, 16, 1234.
Abstract
Oleanolic acid (OA) being the ubiquitous compound in the plant kingdom is studied for both the neuroprotective and neurotoxic properties. The mechanism of acetylcholinesterase (AChE) inhibitory potential of OA is investigated using the molecular dynamic simulations (MD) and docking as well as membrane-like and in vitro tests. There are also applied SH-SY5Y human neuroblastoma cells as well as in vivo on the zebrafish tests. The inhibitory potential towards the AChE enzyme is examined using the TLC-bioautography assay (the IC50 value is 9.22 μM). The CH- interactions between the central fragment of the ligand molecule and the aromatic cluster created by the His440, Phe288, Phe290, Phe330, Phe331, Tyr121, Tyr334, Trp84 and Trp279 side chains are observed.
The in vitro tests carried out on the SH-SY5Y cells indicates that the viability rate is reduced to 71.5%, 61%, and 43% at the concentrations of 100 µg/mL, 300 µg/mL, and 1000 µg/mL, respectively after 48 hours of incubation whereas cytotoxicity against the tested cell line with the IC50 value is 714.32 ± 32.40 µg/mL. The in vivo tests on the zebrafish prove that there is no difference between the control and experimental groups as regards the mortality rate and morphology (P>0.05).
Chemistry and Materials Science, Medicinal Chemistry
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