TY  - JOUR
AU  - Berdnikova, Daria V.
AU  - Carloni, Paolo
AU  - Krauß, Sybille
AU  - Rossetti, Giulia
TI  - Role and Perspective of Molecular Simulation-Based Investigation of RNA–Ligand Interaction: From Small Molecules and Peptides to Photoswitchable RNA Binding
JO  - Molecules
VL  - 26
IS  - 11
SN  - 1420-3049
CY  - Basel
PB  - MDPI
M1  - FZJ-2021-06110
SP  - 3384 -
PY  - 2021
AB  - Aberrant RNA–protein complexes are formed in a variety of diseases. Identifying the ligands that interfere with their formation is a valuable therapeutic strategy. Molecular simulation, validated against experimental data, has recently emerged as a powerful tool to predict both the pose and energetics of such ligands. Thus, the use of molecular simulation may provide insight into aberrant molecular interactions in diseases and, from a drug design perspective, may allow for the employment of less wet lab resources than traditional in vitro compound screening approaches. With regard to basic research questions, molecular simulation can support the understanding of the exact molecular interaction and binding mode. Here, we focus on examples targeting RNA–protein complexes in neurodegenerative diseases and viral infections. These examples illustrate that the strategy is rather general and could be applied to different pharmacologically relevant approaches. We close this study by outlining one of these approaches, namely the light-controllable association of small molecules with RNA, as an emerging approach in RNA-targeting therapy.
LB  - PUB:(DE-HGF)16
C6  - 34205049
UR  - <Go to ISI:>//WOS:000660377100001
DO  - DOI:10.3390/molecules26113384
UR  - https://juser.fz-juelich.de/record/904540
ER  -