Mechanistic insights into Au(i)(NHC)Cl targeting of the HIV-NCp7 zinc finger via metadynamics simulations

Clauss, Gustavo, Abbehausen, Camilla and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2025. Mechanistic insights into Au(i)(NHC)Cl targeting of the HIV-NCp7 zinc finger via metadynamics simulations. Inorganic Chemistry Frontiers 10.1039/d5qi01601k

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Abstract

Stepwise mechanism of [Au(i)NHC]+ with HIV-NCp7 C-terminal ZF. The complex induces a proton transfer triggering the transmetallation, inhibiting activity.

Item Type:	Article
Date Type:	Published Online
Status:	In Press
Schools:	Schools > Chemistry
Additional Information:	License information from Publisher: LICENSE 1: URL: http://rsc.li/journals-terms-of-use, Start Date: 2026-08-29
Publisher:	Royal Society of Chemistry
Date of Acceptance:	29 August 2025
Last Modified:	16 Sep 2025 14:15
URI:	https://orca.cardiff.ac.uk/id/eprint/181129

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