Background:
Obesity is well known multifactorial disorder towards the public health concern
in front of the world. Increasing rates of obesity are characterized by liver diseases, chronic diseases,
diabetes mellitus, hypertension and stroke, improper function of the heart, reproductive and
gastrointestinal diseases, and gallstones. An essential enzyme pancreatic lipase recognized for the digestion
and absorption of lipids can be a promising drug target towards the future development of antiobesity
therapeutics in the cure of obesity disorders.
Objective:
The purpose of present study is to identify an effective potential therapeutic agent for the
inhibition of pancreatic lipase.
Methods:
A trio of in-silico procedure of HTVS, SP and XP in Glide module, Schrodinger with default
parameters, was applied on Specs databases to identify the best potential compound based on receptor
grid. Finally, based on binding interaction, docking score and glide energy, selected compounds were
taken forward to the platform of IFD, ADME, MMGBSA, DFT, and MDS for analyzing the ligands
behavior into the protein binding site.
Results:
Using in silico protocol of structure-based virtual screening on pancreatic lipase top two compounds
AN-465/43369242 & AN-465/43384139 from Specs database were reported. The result suggested
that both the compounds are competitive inhibitors with higher docking score and greatest binding
affinity than the reported inhibitor.
Conclusion:
We anticipate that results could be future therapeutic agents and may present an idea toward
the experimental studies against the inhibition of pancreatic lipase.
Synthesis, biological evaluation, molecular docking and in silico ADME studies of phenacyl esters of N-Phthaloyl amino acids as pancreatic lipase inhibitors
