Exploring the Binding Pathway of Novel Nonpeptidomimetic Plasmepsin V Inhibitors.
Journal
Journal of chemical information and modeling
ISSN: 1549-960X
Titre abrégé: J Chem Inf Model
Pays: United States
ID NLM: 101230060
Informations de publication
Date de publication:
13 11 2023
13 11 2023
Historique:
medline:
14
11
2023
pubmed:
6
10
2023
entrez:
6
10
2023
Statut:
ppublish
Résumé
Predicting the interaction modes and binding affinities of virtual compound libraries is of great interest in drug development. It reduces the cost and time of lead compound identification and selection. Here we apply path-based metadynamics simulations to characterize the binding of potential inhibitors to the
Identifiants
pubmed: 37801405
doi: 10.1021/acs.jcim.3c00826
doi:
Substances chimiques
plasmepsin
EC 3.4.23.38
Antimalarials
0
Aspartic Acid Endopeptidases
EC 3.4.23.-
Protozoan Proteins
0
Protease Inhibitors
0
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM