Carboxyboranylamino ethanol: unprecedented discovery of boron agents for neutron capture therapy in cancer treatment.

Yinghuai ZhuJianghong CaiNarayan S Hosmane Minoru SuzukiKazuko UnoYingjun ZhangMao Takagaki

Published in: Chemical communications (Cambridge, England) (2021)

Carboxyboranylamino ethanol (Me2N(BH2CO2H)CH2CH2OH, 1) was prepared in 75.0% yield by an amine-exchange reaction. Compound 1 shows lower cytotoxicity and higher anti-tumor efficacy in vitro towards the SCCVII cell line in comparison with 4-borono-L-phenylalanine (BPA) and methyl 2-hydroxyl-5-(1'-ortho-carbonylmethyl-1',2',3'-triazol-4'-yl)-benzonate (2). The bio-enhancement is interpreted using molecular docking calculations.

Keyphrases

molecular docking
molecular dynamics simulations
room temperature
small molecule
density functional theory
molecular dynamics
stem cells
monte carlo
mesenchymal stem cells
cell therapy
ionic liquid