Interleukin-1 receptor–associated kinase-1 (IRAK-1) and IRAK-4, as well as transforming
growth factor β–activated kinase 1 (TAK1), are protein kinases essential for transducing …

Interleukin-1-receptor-associated kinase 4 (IRAK4) possesses a crucial function in the toll-
like receptor (TLR) signaling pathway, and the dysfunction of this molecule could lead to …

Dual-specificity tyrosine phosphorylation-regulated kinase 1A (DYRK1A) is a protein kinase
with diverse functions in cell regulation. Abnormal expression and activity of DYRK1A …

Several diverse proteins possess similar binding sites. Protein binding site comparison
provides valuable insights for the drug discovery and development. Binding site similarities …

Collagen provides essential structural support to diverse body tissues through its unique
triple helix structure. Collagen stability is crucial for proper tissue function and any …

Fragment-based drug discovery (FBDD) is a well-established and effective method for
generating diverse and novel hits in drug design. Kinases are suitable targets for FBDD due …

Water molecules play a key role in protein stability, folding, function and ligand binding.
Protein hydration has been studied using free energy perturbation algorithms. However, the …

Autotaxin (ATX) is a potential drug target that is associated with inflammatory diseases and
various cancers. In our previous studies, we have designed several inhibitors targeting ATX …

Mucopolysaccharidoses (MPS) are genetic metabolic diseases characterized by defects in
the activity of lysosomal hydrolases. In MPS, secondary cell disturbance affects pathways …

Molecular modeling and virtual screening are currently among the main tools in kinase
inhibitor design. In addition, molecular dynamics is actively used to study structural features …