Understanding the selectivity of inhibitors toward PI4KIIIα and PI4KIIIβ based molecular modeling
文献信息
Shuaizhen Tian, Jinzhe Zeng, Xiao Liu, Jianzhong Chen
Type III phosphatidylinositol 4 kinases (PI4KIIIs) are essential enzymes that are related to the replication of multiple RNA viruses. Understanding the interaction mechanisms of molecular compounds with the alpha and beta isoforms of PI4KIII (PI4KIIIα and PI4KIIIβ) is of significance in the development of inhibitors that can bind to these two enzymes selectively. In this work, molecular dynamics (MD) simulations and binding free energy calculations were combined to investigate the binding modes of seven selected compounds to PI4KIIIα and PI4KIIIβ. Analyses based on MD trajectories provide detailed interaction mechanisms of these compounds with PI4KIIIα and PI4KIIIβ at the atomic level, and indicate that the selectivity of these compounds is mainly due to the structural difference of the binding pockets. It is expected that the detailed binding information found in this study can provide useful help for the structure-based design of selective inhibitors toward PI4KIIIα and PI4KIIIβ.
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来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














