Anti-breast cancer activity of isothiocyanate compounds from eugenol derivatives Available to Purchase

Isothiocyanate compounds have a cytotoxic effect which has a chemo preventive effect which can be used as an anticancer agent. It can be synthesized from natural compounds such as eugenol derivatives. In this study, the eugenol derivatives used were methyl eugenol (ME) and methyl isoeugenol (MIE). The synthesized isothiocyanate compounds are methyl eugenol isothiocyanate (ME ITC) and methyl isoeugenol isothiocyanate (MIE ITC) synthesized through a nucleophilic addition reaction. This study aims to examine the anti-cancer activity of the synthesized compounds methyl eugenol isothiocyanate and methyl isoeugenol isothiocyanate. The synthesized compounds were characterized using FTIR, LCMS-MS. The synthesized compounds were also tested in vitro, molecular docking, and drug-likeness. FTIR spectrum Identify specific wave numbers around 2045 cm-1 and 2061 cm-1 isothiocyanate groups in ME ITC and MIE ITC compounds. The LCMS-MS analysis of the ME ITC compound showed an m/z of 416.75, while the MIE ITC compound showed an m/z of 237.9. In vitro tests using the MTT method against human breast cancer, against 4T1 cancer cells and against vero cells. The In Silico test used Pyrx 9.0 to study its molecular docking to PDB ID:4H1Q protein and compare it with the results of doxorubicin molecular docking. The anticancer activity of ME ITC and MIE ITC against 4T1 cells based on IC50 values were 258.69 and 21.08 µg/mL respectively. ME ITC and MIE ITC had different toxicity to Vero cells with IC50 values of 160.59 and 92.16 µg/mL, while ME ITC and MIE ITC had SI values of 0.26 and 4.37. Compounds that are declared selective in killing breast cancer cells (4T1) and safe against normal cells are compounds with SI>3. Meanwhile, the results of molecular docking observations showed that the ME ITC and MIE ITC compounds had a bond affinity of - 8.2 kcal/mol and -8.2 kcal/mol. The ME ITC and MIE ITC compounds have almost the same binding affinity values as drugs commonly used as anticancer drugs. The development of drug formulations can use these two compounds, given the in silico and in vitro anticancer potential of these two synthetic products.