Discovery of novel dual-targeting inhibitors against PLK1-PBD and PLK4-PB3: structure-guided pharmacophore modelling, virtual screening, molecular docking, molecular dynamics simulation, and biological evaluation

Discovery of novel dual-targeting inhibitors against PLK1-PBD and PLK4-PB3: structure-guided pharmacophore modelling, virtual screening, molecular docking, molecular dynamics simulation, and biological evaluation

Aberrant expression of PLK1 and PLK4 is closely associated with tumourigenesis, and their simultaneous inhibition can effectively suppress tumour proliferation. In this study, we successfully identified peptide inhibitors (Peptides 1–5) capable of simultaneously targeting PLK1-PBD and PLK4-PB3 via p...

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Bibliographic Details
Main Authors: Changhao Zhao, Hanying Wu, Huajing Liu, Hui Dong, Miao-Miao Niu, Kun Shi, Fengzhen Wang
Format: Article
Language:English
Published: Taylor & Francis Group 2025-12-01
Series:Journal of Enzyme Inhibition and Medicinal Chemistry
Subjects:
Polo-box domain of polo-like kinase 1 (PLK1-PBD)
polo-box 3 of PLK4 (PLK4-PB3)
pharmacophore screening
docking screening
Online Access:https://www.tandfonline.com/doi/10.1080/14756366.2025.2522810
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https://www.tandfonline.com/doi/10.1080/14756366.2025.2522810

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