Predicting the affinity of halogenated reversible covalent inhibitors through relative binding free energy

Nitrile reversible covalent inhibitors of human cathepsin L (hCatL) bind covalently to the side chain of the catalytic Cys25 residue in the S1 pocket to form thioimidates. Predicting the binding of reversible covalent inhibitors is essential for their practical application in drug design. In this re...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2019, Vol.21 (44), p.24723-2473
Hauptverfasser:	Lameira, Jerônimo, Bonatto, Vinícius, Cianni, Lorenzo, dos Reis Rocho, Fernanda, Leitão, Andrei, Montanari, Carlos A
Format:	Artikel
Sprache:	eng
Schlagworte:	Affinity Binding Bromine Charge distribution Chlorine Covalence Covalent bonds Free energy Halogenation Inhibitors Iodine Perturbation
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