ArticleInternational journal of molecular sciences2019
Reactivity of Gold(I) Monocarbene Complexes with Protein Targets: A Theoretical Study.
Article in International journal of molecular sciences, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed, 42 citations in OpenAlex.
- Ligand Basicity Governs Cysteine Reactivity in Au(I)-NHC Thiolate Complexes: A Computational Study.Inorganic chemistry · 2025Article
- Study of metalation of thioredoxin by gold(I) therapeutic compounds using combined liquid chromatography/capillary electrophoresis with inductively coupled plasma/electrospray MS/MS detection.Analytical and bioanalytical chemistry · 2024Article
- Protein Metalation by Medicinal Gold Compounds: Identification of the Main Features of the Metalation Process through ESI MS Experiments.Molecules (Basel, Switzerland) · 2023Review
- Graphene as Nanocarrier for Gold(I)-Monocarbene Complexes: Strength and Nature of Physisorption.Molecules (Basel, Switzerland) · 2023Article
- [AuInorganic chemistry · 2023Article
- On the Nature of the Bonding in Coinage Metal Halides.Molecules (Basel, Switzerland) · 2022Article
- Computational Studies of Au(I) and Au(III) Anticancer MetalLodrugs: A Survey.Molecules (Basel, Switzerland) · 2021Review
- An Organometallic Gold(I) Bis-N-Heterocyclic Carbene Complex with Multimodal Activity in Ovarian Cancer Cells.Chemistry (Weinheim an der Bergstrasse, Germany) · 2020Article
- On the Different Mode of Action of Au(I)/Ag(I)-NHC Bis-Anthracenyl Complexes Towards Selected Target Biomolecules.Molecules (Basel, Switzerland) · 2020Article
- Comparative study of gold and silver interactions with amino acids and nucleobases.RSC advances · 2020Article
- Mechanistic Insights Into the Anticancer Properties of the Auranofin Analog Au(PEtFrontiers in chemistry · 2020Article
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Neutral N⁻heterocyclic carbene gold(I) compounds such as IMeAuCl are widely used both in homogeneous catalysis and, more recently, in medicinal chemistry as promising antitumor agents. In order to shed light on their reactivity with protein side chains, we have carried out density functional theory (DFT) calculations on the thermodynamics and kinetics of their reactions with water and various nucleophiles as a model of plausible protein binding sites such as arginine, aspartic acid, asparagine, cysteine, glutamic acid, glutamine, histidine, lysine, methionine, selenocysteine, and the N-terminal group. In agreement with recent experimental data, our results suggest that IMeAuCl easily interacts with all considered biological targets before being hydrated-unless sterically prevented-and allows the establishment of an order of thermodynamic stability and of kinetic reactivity for its binding to protein residues.
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