THE POTENCY OF 4-NITROBENZOYL-3-ALLYLTHIOUREA AS AN AGENT OF BREAST CANCER WITH EGFR/HER2: IN SILICO AND IN VITRO STUDY

The objectives of this research were to predict the ADMET, docking, and investigate the cytotoxicity activity of 4-nitrobenzoyl-3-allylthiourea (BATU-11) on MCF7 and MCF7/HER2 cells. The docking was carried out through the interaction of ligands into the binding site of EGFR and HER2, to predict their affinity for this target with PBD codes: 1M17 and 3PP0. The docking simulation resulted in Rerank Score on EGFR and HER2 of-90.6421 kcal/mol and-91.0365 kcal/mol, respectively. The cytotoxicity activity of the BATU-11 on cell lines MCF7 and MCF7/HER2 was determined by MTT assay. The BATU-11 had a higher antiproliferative effect on MCF7/HER2 cells than on MCF7 cells, with IC₅₀ values of 85 uM and 225 uM, respectively. In the meanwhile, the CC₅₀ value is 1097 uM. The result of the in silico study are in line with the in vitro results, as well as good ADMET prediction results from the BATU-11. Based on this study, 4-nitrobenzoyl-3-allylthiourea is potential as a breast cancer drug candidate with EGFR/HER2.