Insights into Binding Mechanisms of Potential Inhibitors Targeting PCSK9 Protein via Molecular Dynamics Simulation and Free Energy Calculation

Insights into Binding Mechanisms of Potential Inhibitors Targeting PCSK9 Protein via Molecular Dynamics Simulation and Free Energy Calculation

The design of small-molecule inhibitors targeting proprotein convertase subtilisin/Kein type 9 (PCSK9) remains a forefront challenge in combating atherosclerosis. While various monoclonal antibodies have achieved clinical success, small-molecule inhibitors are hindered by the unique structural featu...

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Bibliographic Details
Main Authors: Xingyu Wu, Xi Zhu, Min Fang, Fenghua Qi, Zhixiang Yin, John Z.H. Zhang, Shihua Luo, Tong Zhu, Ya Gao
Format: Article
Language:English
Published: MDPI AG 2025-07-01
Series:Molecules
Subjects:
binding free energy calculation
molecular dynamics simulation
virtual screening
small-molecule inhibitor
PCSK9 protein
Online Access:https://www.mdpi.com/1420-3049/30/14/2962
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