Design and computational study of the thiourea–cobalt(III) complex as an anticancer candidate

Context: Cancer is a disease characterized by the formation of abnormal cells and uncontrollably. Over the past three decades, cobalt complexes' anticancer potential has been thoroughly investigated, and a lot of time has been spent figuring out how they work. In another study, the 1-Benzoyl-3-methylthiourea is one of the thiourea derivatives that have anticancer activity. The Modification of thiourea into a thiourea–cobalt(III) complex was carried out to increase the anticancer activity. Aims: To obtain a thiourea-cobalt(III) derivative compound that can be used as an anticancer breast candidate through molecular docking, molecular dynamics, and predictive ADMET studies. Methods: The method used is predicting the mechanism of molecular docking inhibition using the Autodock 4.0 tool followed by molecular dynamics using Desmond. In addition, to analyze ADMET and Drug-likeness using the pkCSM online web server (https://biosig.lab.uq.edu.au/pkcsm/). Results: Of the 18 thiourea–cobalt(III) derivatives, only three compounds had a poor pharmacokinetic profile, and ten compounds did not have AMES toxicity and were not hepatotoxic. In molecular docking simulations, 16 compounds were more potent than cisplatin at the 3ERT receptor, 12 more potent at the 3PP0 receptor, and all the compounds were more potent than cisplatin at the 5NWH receptor. Molecular dynamics simulations for 50 ns were performed on the three compounds with the best binding affinity at each receptor. Conclusions: The bis-(1-(3-chlorobenzoyl)-3-methylthiourea)–cobalt(III) could be used as the best anticancer candidate through the human epidermal growth factor 2.