Synthesis, state-of-the-art NMR-binding and molecular modeling study of new benzimidazole core derivatives as Pin1 inhibitors: Targeting breast cancer.

ABSTRACT: New series of benzimidazole ring core conjugated with either dithiocarbamate or thiopropyl linkers, hybridized with different secondary amines were synthesized; 5-15 and 22-31; respectively. The new compounds were characterized by different spectroscopic techniques (¹H, ¹³C 1D & 2D NMR, ESI-MS and IR). They were screened for in vitro anticancer activity against breast cancer using MCF7 cell line. The results obtained revealed that compounds 5, 12, 15 and 25 were the most active among the synthesized series exhibiting IC₅₀ < 10 µg/ml against DOX. To characterize targeting breast cancer on molecular level, binding to ¹⁵N-labeled Pin1 enzyme was conducted using state-of-the-art 2D NMR binding experiments. Results showed promising binding between com

SUBMITTER: Nashaat S 

PROVIDER: S-EPMC9793914 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature