Sridhar, S. N. C.; Palawat, Saksham; Paul, Atish T. published the artcile< Design, synthesis, biological evaluation and molecular modelling studies of indole glyoxylamides as a new class of potential pancreatic lipase inhibitors>, Synthetic Route of 96829-58-2, the main research area is indole glyoxylamides pancreas lipase inhibition mol dynamics antiobesity; Indole glyoxylamides; Inhibition kinetics; Molecular dynamics; Orlistat; Pancreatic lipase.
A series of eighteen indole glyoxylamide analogs 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 mol. docking into the active site of human PL (PDB ID: 1LPB) wherein compound 8f possessed a potential MolDock score of -153.037 kcal/mol. Mol. 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).
Bioorganic Chemistry published new progress about Amides Role: BSU (Biological Study, Unclassified), PRP (Properties), SPN (Synthetic Preparation), BIOL (Biological Study), PREP (Preparation) (indole glyoxylamides). 96829-58-2 belongs to class amides-buliding-blocks, and the molecular formula is C29H53NO5, Synthetic Route of 96829-58-2.
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