Ligand Basicity Governs Cysteine Reactivity in Au(I)-NHC Thiolate Complexes: A Computational Study.

ABSTRACT: Gold-thiolate compounds have emerged as promising therapeutic agents, showing activity against parasites such as Leishmania amazonensis and Trypanosoma cruzi, as well as viruses including Mayaro, Zika, and SARS-CoV. However, their use is limited by speciation due to the rapid ligand exchange with thiolated biomolecules, and control of this reactivity is key for the design of drugs. This study explores the reactivity of linear Au(I) complexes featuring the NHC, 1,3-bis(mesityl)imidazole-2-ylidene (IMes), and thiol-donating ligands, specifically pyrimidine-2-thione (HSpym), 2-thiouracil (2tuH), 1,3-thiazolidine-2-thione (HStzn), and 1,3-benzothiazole-2-thione (HSbtz), along with a chloride complex, Au(IMes)Cl, focusing on their interaction with the biologically significant amin

SUBMITTER: Clauss G 

PROVIDER: S-EPMC12522146 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature