Protein DEK and DTA Aptamers: Insight Into the Interaction Mechanisms and the Computational Aptamer Design.

ABSTRACT: By blocking the DEK protein, DEK-targeted aptamers (DTAs) can reduce the formation of neutrophil extracellular traps (NETs) to reveal a strong anti-inflammatory efficacy in rheumatoid arthritis. However, the poor stability of DTA has greatly limited its clinical application. Thus, in order to design an aptamer with better stability, DTA was modified by methoxy groups (DTA_OMe) and then the exact DEK-DTA interaction mechanisms were explored through theoretical calculations. The corresponding 2'-OCH₃-modified nucleotide force field was established and the molecular dynamics (MD) simulations were performed. It was proved that the 2'-OCH₃-modification could definitely enhance the stability of DTA on the premise of comparative affinity. Furthermore, the electrostatic inter

SUBMITTER: Dai L 

PROVIDER: S-EPMC9345330 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature