AUTHOR(S) / AUTOR(I): Marijana Živković, Stepan Stepanović, Dušan Sladić
DOI: 10.46793/SBT30.67MZ
ABSTRACT / SAŽETAK:
Cancer remains a leading cause of death worldwide, and as a result, scientists are focused on discovering new drugs to combat this disease. To save both time and money, it is desirable to predict the drug-likeness and toxicity of new compounds. According to RDKit library, previosly synthesized, highly cytotoxic and selective steroidal thazolidin-4-ones (TZDs) were drug-like. Based on in vitro cytotoxicity results in HeLa cells for 12 TZDs, a reliable in silico toxicity model was developed for other similar compounds. The polar surface area and number of H-bond acceptors of the tested TZDs were identified as the parameters with the best correlation to experimentally obtained cytotoxicity.
KEYWORDS / KLJUČNE REČI:
cheminformatics, RDKit, drug-likeness, cytotoxicity, regression
ACKNOWLEDGEMENT / PROJEKAT:
The research presented in this article was financially supported by the Ministry for Science, Technological Development and Innovation of the Republic of Serbia (Grant no. 451-03-66/2024-03/200026).
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