Integration of Ligand-Based and Structure-Based Methods for the Design of Small-Molecule TLR7 Antagonists.

ABSTRACT: Toll-like receptor 7 (TLR7) is activated in response to the binding of single-stranded RNA. Its over-activation has been implicated in several autoimmune disorders, and thus, it is an established therapeutic target in such circumstances. TLR7 small-molecule antagonists are not yet available for therapeutic use. We conducted a ligand-based drug design of new TLR7 antagonists through a concerted effort encompassing 2D-QSAR, 3D-QSAR, and pharmacophore modelling of 54 reported TLR7 antagonists. The developed 2D-QSAR model depicted an excellent correlation coefficient (R²_training: 0.86 and R²_test: 0.78) between the experimental and estimated activities. The ligand-based drug design approach utilizing the 3D-QSAR model (R²_training

SUBMITTER: Pal S 

PROVIDER: S-EPMC9268101 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature