Binding Mode of Actin–Aplyronine A–Tubulin Heterotrimeric Complex Revealed by Molecular Dynamics Simulation

• Published in: Bulletin of the Chemical Society of Japan Vol. 96; no. 2; pp. 120 - 126
• Main Authors: Utomo, Didik Huswo, Kita, Masaki
• Format: Journal Article
• Language: English
• Published: Tokyo The Chemical Society of Japan 15.02.2023; Chemical Society of Japan
• Subjects: Binding; Lattice vibration; Molecular docking; Molecular dynamics; Proteins; Toxicity; Protein–protein interactions; Antitumor agents; Molecular dynamics simulation

The antitumor macrolide aplyronine A (ApA) disturbs microtubule (MT) dynamics by inducing the protein–protein interaction (PPI) between actin and tubulin. However, the detailed binding mode of the actin–ApA–tubulin heterotrimeric complex (HTC) and the molecular mechanism by which ApA inhibits MT are...