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Design, Synthesis, Biological Evaluation and Molecular Modelling Studies of Indole Glyoxylamides as a New Class of Potential Pancreatic Lipase Inhibitors

Design, Synthesis, Biological Evaluation and Molecular Modelling Studies of Indole Glyoxylamides as a New Class of Potential Pancreatic Lipase Inhibitors

S N C Sridhar, Saksham Palawat, Atish T Paul

Bioorg Chem. 2019 Apr;85:373-381.

PMID: 30658237

Abstract:

A series of eighteen indole glyoxylamide analogues were synthesized, characterized and evaluated for their pancreatic lipase inhibitory activity. Porcine pancreatic lipase (Type II) was used with 4-nitrophenyl butyrate (as substrate) for the in vitro assay. Compound 8f exhibited competitive inhibition against pancreatic lipase with IC50 value of 4.92 µM, comparable to that of the standard drug, orlistat (IC50 = 0.99 µM). Compounds 7a-i and 8a-i were subjected to molecular docking into the active site of human PL (PDB ID: 1LPB) wherein compound 8f possessed a potential MolDock score of -153.037 kcal/mol. Molecular dynamics simulation of 8f complexed with pancreatic lipase, confirmed the role of aromatic substitution in stabilizing the ligand through hydrophobic interactions (maximum observed RMSD = 3.5 Å).

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP2635849	4-Nitrophenyl butyrate		2635-84-9	Price

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