Multiscale design principles for noncovalent heteroaryl phosphonate inhibitors targeting NDM-1
Multi-replica molecular dynamics and binding free energy analyses uncover how heteroaryl phosphonates noncovalently inhibit NDM-1. Dynamic interactions with flexible active-site loops stabilize binding modes and inform rational inhibitor design.
Authors
- Thavendran Govender (ORCID: https://orcid.org/0000-0003-2511-2503)
- Tricia Naicker
- Jeronimo Lameira
- Hendrik G. Kruger
- José Augusto Pinto Silva
- Alessandra Moraes Balieiro
Institutions
- University of Zululand (ZA)
- Universidade Federal do Pará (BR)
- University of KwaZulu-Natal (ZA)
Publication Details
- Journal
- Molecular Systems Design & Engineering
- Published
- 2026-01-01
- DOI
- https://doi.org/10.1039/d5me00205b
- Primary Topic
- Antimicrobial agents and applications
- Type
- article
- Field-Weighted Citation Impact
- 0.00