Shape based virtual screening and molecular docking towards designing novel pancreatic lipase inhibitors

Abstract

Increase in obesity rates and obesity associated health issues became one of the greatest health concerns in the present world population. With alarming increase in obese percentage there is a need to design new drugs related to the obesity targets. Among the various targets linked to obesity, pancreatic lipase was one of the promising targets for obesity treatment. Using the in silico methods like structure based virtual screening, QikProp, docking studies and binding energy calculations three molecules namely zinc85531017, zinc95919096 and zinc33963788 from the natural database were reported as the potential inhibitors for the pancreatic lipase. Among them zinc95919096 presented all the interactions matching to both standard and crystal ligand and hence it can be further proceeded to drug discovery process.

Antinociceptive and Anxiolytic and Sedative Effects of Methanol Extract of Anisomeles indica: An Experimental Assessment in Mice and Computer Aided Models

“…This research has conducted a molecular docking analysis, which allows accurate prediction of ligand and receptor interaction as well as binding energy, to have a good picture of Cyclooxygenase A. indica compounds interaction. Grid based docking study was used to analyze the binding modes of molecules with the amino acids present in the active pocket of the protein (Veeramachaneni et al, 2015 ). To identify a potential lead molecules for analgesic activity and antidepressant effect, docking analysis of the active compounds A. indica has been performed with the active site of cyclooxygenase enzymes-1 (COX-1), cyclooxygenase enzymes-2 (COX-2) and serotonin receptors.…”

The Effect of Consumption Nata De Cocolawak on Lipid Serum Levels on Healthy Women

“…Pancreatic lipase enzyme is a key enzyme related to dietary fats absorption [39]. Among various lipase, pancreatic lipase performs the hydrolysis of 50-70% of total dietary fats to fatty acids and monoglycerides [40].…”

Methyl Chavicol and Its Synthetic Analogue as Possible Antioxidant and Antilipase Agents Based on the In Vitro and In Silico Assays

“…The formation of an electrostatic interaction between His264 and carbonyl oxygen differentiated the orlistat action of the other ligands at the catalytic site. It is important to note that a hydrogen bond interaction is typically more stable than a van der Waals force [ 48 ]. These findings also showed that MC and MPMO were less active than orlistat but were more active than PLC, since they produced a lower-affinity energy value ( Table 4 ).…”

“…Natural compounds, such as alkaloids, carotenoids, glycosides, polyphenols, polysaccharides, saponins, and terpenoids, are described as pancreatic lipase inhibitors [ 48 ]. In particular, terpenes, such as carnosic acid, carnosol, roylenoic acid, 7-methoxyrosmanol, and oleanolic acid, were reported to inhibit pancreatic lipase [ 49 , 50 ].…”