Screening 2‒mercaptoimidazole derivatives for breast cancer treatment

Abstract

2‒Mecaptoimidazole (2MC), its tautomer (2MI), and derivatives were evaluated in silico for their antioxidant activity and potential for breast cancer drug development. In this investigation, 14 substituents were placed in various positions on ovothiol rings. 2MC, 2MI, and derivatives, including 5‒NH2‒2MC, 5‒NMe2‒2MC, 5‒NH2‒2MI, 5‒ NMe2‒2MI, have BDE values that are lower than those of prominent antioxidants such as viniferifuran, resveratrol, and puerarin. These outcomes imply that the reaction between these substances and the radical in the gas phase may follow the FHT mechanism. All studied compounds have negative binding energies with ERa (1HVY) and Aromatase (1DNU), and all their ADME parameters meet the requirements of Lipinski's rule. Among them, 4‒COOH‒2MC, 4‒C₆H₅‒2MC, 5‒COOH‒2MC, 5‒C₆H₅‒2MC, 5‒NH₂‒2MC, 1‒C₆H₅‒2MI, 5‒COOH‒2MI, 5‒CH≡C‒2MI and 5‒C₆H₅‒2MI are potential compounds for drug development in breast cancer treatment, similar to the commercially available doxorubicin.

Keywords

• 2‒mecaptoimidazole
• breast cancer
• antioxidant
• erα
• aromatase