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.

SUBMITTER: Veeramachaneni GK 

PROVIDER: S-EPMC4702031 | biostudies-literature | 2015

REPOSITORIES: biostudies-literature