Active Site Structure Prediction, Virtual Scr...

Active Site Structure Prediction, Virtual Screening and Molecular Docking for Ligands of Orphan Oestrogen Related Receptor Gamma:2EWP

Author Name : Dr. Sruthi K, Padma Bhavani B, Prof. Sumakanth M

ABSTRACT

A protein that has structure similarity to another identified receptor but its endogenous ligand is not known is called as an orphan receptor. The orphan receptor Oestrogen-relatedreceptorgamma, which is a nuclear receptor, acts as a potential therapeutic target as it plays a major role in various metabolic processes. It also plays an important role in vascular calcification and its overexpression is the main cause of hyperglycaemia, insulin resistance and liver damage. In the present study, novel ligands for oestrogen-related receptor gamma (ERR-gamma) are identified bystudying the active sitefor this protein. For the prediction of active site CASTpsoftware is used and using the predicted active sites, further docking studies as well as ligands that are optimally bound to the particular protein are identified through virtual screening,docking and molecular interaction studies by using the software PyRx, Dock Thor, BIOVIA Discovery studio. The toxicity information has been denoted by the use of software-SwissADME. Five lead molecules which are derivatives of pyrrole (Pub chem IDs: 30183466, 135409545, 73847313, 68822648, 18593099) are identified. Based on the lead molecules, pharmacophore can be developed and further Insilco approaches may help in identifying and developing potential ERR-gamma inhibitors that help to treat various metabolic implications.

Keywords: Orphan nuclear receptor, oestrogen related receptor gamma, PyRx, SwissADME