Computational protocol: Function-Oriented Synthesis of Marine Phidianidine Derivatives as Potential PTP1B Inhibitors with Specific Selectivity

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Protocol publication

[…] The LigPrep panel was employed to generate stereoisomers and protonation states of our compounds with Epik integrated in Maestro 9.1 (Schrödinger, LLC, New York, NY, USA, 2010) [,]. The crystal structure of hPTB1B (PDB access code: 2QBP) was retrieved from the Protein Data Bank (http://www.rcsb.org/pdb/home/home.do) and chosen as the receptor for molecular docking. The Protein Preparation Wizard module integrated in the Maestro program suite was applied to prepare the receptor []. Docking simulations were performed using the GLIDE 5.5 (Grid-based Ligand Docking with Energetics) program with the extra precision (XP) mode. Other parameters were set as the default. […]

Pipeline specifications

Software tools LigPrep, Epik
Application Drug design
Diseases Diabetes Mellitus, Type 2
Chemicals Tyrosine, Indole Alkaloids