Work

Steroidal Thiazolidin-4-ones: in Silico Prediction of Toxicity

Year: 2025

Type: conference-paper

Abstract: 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.

DOI: 10.46793/sbt30.67mz

Authors: Marijana Živković, Stepan Stepanović, Dušan Sladić

Institutions: University of Belgrade, Institute of Chemistry, Technology and Metallurgy, University of Geneva

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: gold

OpenAlex ID: W4409116073

FWCI:

Cites:

Cited by:

Related to: 10