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

T. Widiandani, B. T. Purwanto, Siswandono

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)2083-2088
Number of pages6
JournalRasayan Journal of Chemistry
Volume15
Issue number3
DOIs
Publication statusPublished - Jul 2022

Keywords

  • 4-nitrobenzoyl-3-allylthiourea
  • Breast Cancer
  • Cytotoxicity
  • Docking
  • EGFR/HER2
  • In Silico

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