Fullerene derivatives act as inhibitors of leukocyte common antigen based on molecular dynamics simulations.

ABSTRACT: Fullerene-based molecules are being studied as potential inhibitors of protein tyrosine phosphatases due to their unique properties and low toxicity. However, the underlying molecular mechanism remains elusive. In this study, molecular dynamics (MD) simulations in conjunction with molecular docking calculations were utilized to investigate the binding effects of C₆₀, C₆₀(NH₂)₃₀, and C₆₀(OH)₃₀ on the enzymatic activity of CD45 (a receptor-like protein tyrosine phosphatase). Our results show that all the investigated molecules can be docked into the region between D1 and D2 domains of CD45, and stabilize the protein structure. The average number of residues that directly interact with the C₆₀(NH₂)_30<

SUBMITTER: Yu Y 

PROVIDER: S-EPMC9079904 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature