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GSH is a tripeptide (glutamic acid, cysteine and glycine)

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To access the solution ensemble of the reversible states of compounds 7a - i and explore the proximity of the warhead to Cys13, each docked complex was submitted to molecular dynamics (MD) simulations using GROMACS 2019.4 43 and CHARMM36 force field 44

Histological examination of skin sections with hematoxylineosin and Masson staining showed better granulation tissue formation, reepithelialization, dermal remodeling, and a higher extent of collagen deposition when compared to the model control group on the 18th day postwounding