Unraveling the Molecular Mechanism of Recognition of Selected Next-Generation Antirheumatoid Arthritis Inhibitors by Janus Kinase 1
Md Fulbabu Sk, Nisha Amarnath Jonniya, Rajarshi Roy, Parimal Kar
Abstract
) of JAK1 played an essential role in stabilizing the inhibitors. Protein structural network analysis reveals that the total number of links and hubs in JAK1/baricitinib (354, 48) is more significant than those in apo (328, 40) and the other three complexes. The JAK1/baricitinib complex shows the highest probability of the highest-ranked community, indicating a compact network of the JAK1/baricitinib complex, consistent with its higher stability than the rest of the four systems. Overall, our study may be crucial for the rational design of JAK1-selective inhibitors with better affinity.
Topics & Concepts
Janus kinaseTyrosine kinase 2ChemistryMolecular dynamicsTyrosine kinaseKinaseStereochemistrySignal transductionBiochemistryReceptorComputational chemistryGrowth factorPlatelet-derived growth factor receptorCytokine Signaling Pathways and InteractionsPharmacological Effects of Natural CompoundsComputational Drug Discovery Methods