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. 2024 Jun 10;96(3):e20230811.
doi: 10.1590/0001-3765202420230811. eCollection 2024.

In silico prediction of ADMET parameters and in vitro evaluation of antioxidant and cytotoxic activities promoted by indole-thiosemicarbazone compounds

Keriolaine L Dos Santos  1 , Diego Santa Clara Marques  1 , Iris T Jacob  1 , Paula Roberta DA Silva  1 , Dijanah C Machado  1 , Túlio Ricardo C L Souza  2 , Jamerson F DE Oliveira  3 , Sinara Mônica V Almeida  4 , Iranildo José DA Cruz Filho  1 , Maria DO Carmo A DE Lima  1
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In silico prediction of ADMET parameters and in vitro evaluation of antioxidant and cytotoxic activities promoted by indole-thiosemicarbazone compounds

Keriolaine L Dos Santos et al. An Acad Bras Cienc. .
Free article

Abstract

Cancer is a complex and multifactorial disease characterized by uncontrolled cell growth and is one of the main causes of death in the world. This work aimed to evaluate a small series of 10 different indole-thiosemicarbazone compounds as potential antitumor agents. This is a pioneering study. For this, the antioxidant and cytotoxic capacity against normal and tumor cells was evaluated. The results showed that the compounds were able to promote moderate to low antioxidant activity for the ABTS radical scavenging assay. ADMET in silico assays showed that the compounds exhibited good oral bioavailability. As for toxicity, they were able to promote low cytotoxicity against normal cells, in addition to not being hemolytic. The compounds showed promising in vitro antitumor activity against the T47D, MCF-7, Jurkat and DU-145 strains, not being able to inhibit the growth of the Hepg2 strain. Through this in vitro study, it can be concluded that the compounds are potential candidates for antitumor agents.

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