Recent advances in studying Toll-like receptors with the use of computational methods

07 March 2023, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Toll-like receptors (TLRs) are transmembrane proteins which recognise various molecular patterns and activate signalling that triggers the immune response. In this review, our goal was to summarise how, in recent years, various computational solutions contributed to a better understanding of TLRs, regarding both their function and mechanism of action. We updated the recent information about small-molecule modulators and expanded the topic towards next- generation vaccine design, as well as studies of the dynamic nature of TLRs. Also, we underlined problems which remain unsolved.

Keywords

Toll-like receptors (TLRs)
modulator design
agonist
antagonist
virtual screening
drug design
vaccine
protein-ligand interactions
protein-protein interactions
signalling

Supplementary materials

Title
Description
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Supplementary Table S1
Description
Overview of human Toll-like receptors domains deposited in the Protein Data Bank. 
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Supplementary Table S2
Description
Chemical structures of the best hits (small-molecule agonists and antagonists) from the reviewed research papers.
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