In silico screening of P,N-ligands facilitates optimization of Au(iii)-mediated S-arylation.

ABSTRACT: Metal-mediated cysteine S-arylation is an emerging bioconjugation technique due to its high chemoselectivity, rapid kinetics, and aqueous compatibility. We have previously demonstrated that by altering the steric profile of the ligand and aryl groups of an Au(iii) oxidative addition complex, one can modulate the kinetics of the bimolecular coordination and induce rate constants up to 16 600 M^-1 s^-1. To further enhance the rate of coordination, density functional theory (DFT) calculations were performed to investigate the steric properties of the P,N-ligated Au(iii) oxidative addition complex as well as the thermodynamics of the S-arylation reaction. This allowed for the accelerated screening of 13 new Au(iii) oxidative addition complexes. T

SUBMITTER: Treacy JW 

PROVIDER: S-EPMC11791779 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature