Identification of Potential Selective PAK4 Inhibitors Through Shape and Protein Conformation Ensemble Screening and Electrostatic-Surface-Matching Optimization

Identification of Potential Selective PAK4 Inhibitors Through Shape and Protein Conformation Ensemble Screening and Electrostatic-Surface-Matching Optimization

P21-activated kinase 4 (PAK4) plays a crucial role in the proliferation and metastasis of various cancers. However, developing selective PAK4 inhibitors remains challenging due to the high homology within the PAK family. Therefore, developing highly selective PAK4 inhibitors is critical to overcomin...

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Bibliographic Details
Main Authors: Xiaoxuan Zhang, Meile Zhang, Yihao Li, Ping Deng
Format: Article
Language:English
Published: MDPI AG 2025-01-01
Series:Current Issues in Molecular Biology
Subjects:
P21-activated kinases
selective inhibitors
molecular docking
molecular dynamics
MM/GBSA
electrostatic complementarity
Online Access:https://www.mdpi.com/1467-3045/47/1/29
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