STEROIDAL THIAZOLIDIN-4-ONES: IN SILICO PREDICTION OF TOXICITY

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.