Umesh Panwar and Sanjeev Kumar Singh* Pages 449 - 457 ( 9 )
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.
Obesity, pancreatic lipase, virtual screening, docking, simulation, ADME.
Computer Aided Drug Design and Molecular Modelling Laboratory, Department of Bioinformatics, Alagappa University, Karaikudi-630 004, Tamil Nadu, Computer Aided Drug Design and Molecular Modelling Laboratory, Department of Bioinformatics, Alagappa University, Karaikudi-630 004, Tamil Nadu