JAK3 Inhibitors: Covalent and Noncovalent Interactions of a Cyanamide Group Investigated by Multiscale Free-Energy Simulations

Janus kinase type 3 (JAK3), an emerging target for treating autoimmune diseases, possesses a front pocket cysteine that is targeted by covalent modifiers, best represented by the marketed drug ritlecitinib (<b>1</b>). Recently, 2,3-dihydro-1<i>H</i>-inden-1-ylcyanamides have...

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Bibliographic Details
Main Author:	Laura Scalvini (751468) (author)
Other Authors:	Daniele Pala (1524016) (author), Alberto Cuzzolin (721557) (author), Francesca Galvani (12557912) (author), Alessio Lodola (180741) (author), Silvia Rivara (751470) (author), Marco Mor (180752) (author), Andrea Rizzi (1845439) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Genetics Molecular Biology Pharmacology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Information Systems not elsewhere classified treating autoimmune diseases thermodynamic integration simulations displayed different mechanisms alternative poses accessible front pocket cysteine cyanamide group investigated covalent vs noncovalent novel jak3 inhibitors yl )- 2 2 </ b jak3 front noncovalent interactions jak3 inhibitors jak3 ), potent inhibitors cyanamide inhibitors based inhibitors ylcyanamide moiety water molecule relative abundance readily form quantum mechanics proton shuttle pocket cys909 n </ multiscale free multiscale approach molecular targets isothiourea formation isothiourea adduct intriguing behavior h </ emerging target effective protocol covalent modifiers binding modes best represented >] pyrimidin >- pyrrolo >- inden
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JAK3 Inhibitors: Covalent and Noncovalent Interactions of a Cyanamide Group Investigated by Multiscale Free-Energy Simulations

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