Registration Number
0223U005778,
0122U002337
, R & D reports
Title
New triptanthrin derivatives in composite materials with lysozyme as promising anti-inflammatory and antimicrobial substances
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Head
Dekina Svitlana S., Доктор біологічних наук
Registration Date
31-12-2023
Organization
Physico-Chemical Institute O. Bogatsky National Academy of Sciences of Ukraine
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The objects of research are new derivatives of tryptanthrins, lysozyme, carbopol, gel.
Molecular docking was performed for 21 tryptanthrin derivatives targeting JNK proteins. The potential interaction energies of these derivatives were calculated using the Moldock scale. Five lead molecules exhibiting more stable interactions than the JNK-3 inhibitor dihydroanthrapyrazole were selected.
8-Methoxy-indolo[2,1-b]quinazoline-6,12-dione and 8-methoxy-indolo[2,1-b]quinazoline-6,12-dione 6-oxime exhibited interactions with all amino acid residues in the active center of JNK-1, resembling a classical inhibitor. Differences were observed with the amino acid residue Leu 110, involving C-H bond interactions, and Glu 109, changing from unfavorable to van der Waals interactions. Similar interactions with amino acid residues in the active site of JNK-2 were noted, with Van der Waals interactions replacing a hydrogen bond with Glu 73. Stronger van der Waals interactions with Lys 55 and Leu 168 were established compared to the Pi-alkyl interactions characteristic of the inhibitor BIBR796.
Molecular dynamics were conducted for JNK-3 using the five lead compounds identified in the docking analysis. While the inhibitor showed slightly higher stability compared to the compounds, the stabilities of all lead compounds were very close, consistent with the docking results and similar to those of the inhibitor.
The in vivo anti-inflammatory effect of new tryptanthrin derivatives with lysozyme was evaluated. Anti-inflammatory effect was observed for the developed gel form of the composition, resulting in a 35-40% reduction in edema compared to the control group of rats.
Product Description
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Valivodz Iryna P.
Dekina Svitlana S.
Zlatov Yevhen V.
Kornilov Oleksandr Yu.
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2023-12-31
