A computational insight on the aromatic amino acids conjugation with [Cp*Rh(H₂O)₃]²⁺ by using the meta-dynamics/FMO3 approach.

ABSTRACT:

Context

Rh(III) complexes demonstrated to exert promising pharmacological effects with potential applications as anti-cancer, anti-bacterial, and antimicrobial agents. One important Rh(III)-ligand is the pentamethylcyclopentadienyl (Cp*) group forming in water the [Cp*Rh(H₂O)₃]²⁺ complex. Among of its attractive chemical properties is the ability to react specifically with Tyr amino acid side chain of G-protein-coupled receptor (GPCR) peptides by means of highly chemoselective bioconjugation reaction, at room temperature and at pH 5-6. In this computational work, in order to deepen the mechanism of this chemoselective conjugation, we study the ligand exchange reaction between [Cp*Rh(H₂O)₃]²⁺ and three small molecules

SUBMITTER: Paciotti R 

PROVIDER: S-EPMC10713709 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature