Employing Molecular Docking Calculations for the Design of Alkyl (2-Alcoxy-2-Hydroxypropanoyl)-L-Tryptophanate Derivatives as Potential Inhibitors of 11β-Hydroxysteroid Dehydrogenase Type 1 (11β-HSD1)

In this paper, we presented the design by computational tools of novel alkyl (2-alcoxy-2-hydroxypropanoyl)-L-tryptophanate derivatives, which can be potential inhibitors 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1). The molecular structure optimization a group 36 compounds was performed employing DFT-B3LYP calculations at level 6-311G(d,p). Then, docking were using Autodock software, Lamarckian genetic algorithm (LGA). Four parameters (binding, intermolecular and Van Der Waals hydrogen bonding desolvation energies, HOMO-LUMO gap) used to evaluate as 11β-HSD1 inhibitors, nominate L-tryptophan derivatives most promissory molecules. Finally, these molecules obtained starting from amino acid pyruvic in convergent methodology with moderate low yields.