IN SILICO STUDY OF DRUG SIMILARITY, TOXICITY PARAMETERS AND MECHANISM OF ANTI-TUMOR ACTIVITY OF 11-(FURAN-2-YL)-9-HYDROXY-3,11-DIHYDRO-2H-BENZO[6,7]THIOCHROMENO[2,3-D]THIAZOLE-2 ,5,10-TRIONE (LES-6400)
DOI:
https://doi.org/10.11603/2312-0967.2023.2.14051Keywords:
naphthoquinones, juglone, thiopyrano[2,3-d]thiazole, SwissADME, ProTox II, PILOTAbstract
The aim of the work. To predict drug-likeness and toxicity using modern web tools of the compound Les-6400 and to virtually evaluate a possible mechanism of antitumor activity.
Materials and Methods. For the compound Les-6400, an in silico drug-likeness and toxicity screening was performed using SwissADME and ProTox II online services. Prediction of the mechanism of realization of antitumor activity was analyzed using the US National Cancer Institute (NCI) PRISM service.
Results and Discussion. The studied compound Les-6400 showed satisfactory drug-like characteristics and a low toxicity profile due to in silico studies. The PRISM service predicted that the mechanism of antitumor activity of the compound Les-6400 is realized through the inhibition of transforming growth factor beta (TGFβ).
Conclusions. The results obtained in the research process can become a platform for further structural optimization of the identified compound based on thiopyrano[2,3-d]thiazole with a juglone fragment in developing modern anticancer drugs.
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