Heterocyclic derivatives of steroidal thiosemicarbazones and their in silico drug-likeness prediction as potential anticancer agents

3rd International Conference on Chemo and BioInformatics, Kragujevac, September 25-26. 2025. (pp. 573-576) 

 

АУТОР(И) / AUTHOR(S): Marijana B. Živković, Srđan J. Tufegdžić, Dušan M. Sladić

 

Download Full Pdf   

DOI:  10.46793/ICCBIKG25.573Z

САЖЕТАК / ABSTRACT:

Cancer remains a leading cause of death worldwide, with approximately 10 million people dying each year from cancer or its treatment-related toxicity. The scientific community continues to invest significant efforts to improve cancer statistics and reduce mortality rates. Over 85% of FDA-approved anticancer drugs contain heterocyclic rings, highlighting the importance of these structures in drug design. As part of our ongoing research into steroidal cytotoxic compounds, we sought to predict the in silico drug-likeness of steroidal [1,2,4]-triazoline-3- thiones (TATs) prior to synthesis and to compare these parameters with those of previously synthesized steroidal compounds with anticancer potential. Four distinct steroidal scaffolds, varying in lipophilicity, were chosen for prediction, along with three classes of steroidal derivatives containing heteroatoms or heterocyclic rings. Based on the results obtained for Lipinski’s Rule of Five parameters, absorption, and distribution profiles, steroidal TATs are predicted to exhibit drug-like properties and show promising biological activity, including anticancer potential.

КЉУЧНЕ РЕЧИ / KEYWORDS:

Lipinski’s Rule of Five (Ro5), Pharmacokinetics, ADME, [1,3,4]-Thiadiazolines, [1,2,4]- Triazoline-3-thiones

ПРОЈЕКАТ / ACKNOWLEDGEMENT:

This research is funded by the Ministry of Science, Technological Development and Innovation, Republic of Serbia, Grant No. 451-03-136/2025-03/200026.

ЛИТЕРАТУРА / REFERENCES: