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Royal Society of Chemistry, RSC Advances, 1(13), p. 602-614, 2023

DOI: 10.1039/d2ra06246a

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Computational insights for predicting the binding and selectivity of peptidomimetic plasmepsin IV inhibitors against cathepsin D

Journal article published in 2023 by Lucas Sousa Martins ORCID, Hendrik Gerhardus Kruger ORCID, Tricia Naicker ORCID, Cláudio Nahum Alves ORCID, Jerônimo Lameira ORCID, José Rogério Araújo Silva ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Free energy calculations explain the selectivity of peptidomimetic inhibitors to PlmIV and CatD enzymes. Insights for the development of novel potent and selective PlmIV inhibitors are provided.