• Sruthi.K
• M.Harshini
• A.Neha

An orphan receptor is a protein that has a similar structure to other identified receptors but whose endogenous ligand has not yet been identified. If a ligand for an orphan receptor is later discovered, the receptor is referred to as an "adopted orphan". In the present work, the Orphan receptor: Nuclear receptor ROR-beta (protein) was studied. Recent studies have established roles for the RORs in physiological development and the advent of disease. Identification of ligands for the RORs, both endogenous and synthetic, has established these receptors as attractive new therapeutic targets for the treatment of ROR-related diseases. The findings of recent studies concerning the association between tumorigenesis and circadian rhythm have shown that an aberrant circadian rhythm may promote tumorigenesis and tumor progression. The present work describes a virtual screening methodology that generates a ranked list of high-binding small molecule ligands for orphan G protein-coupled receptors (oGPCRs), circumventing the active site prediction of the receptor using its three-dimensional structure determination. The active site structure is predicted for this protein and further docking studies as well as ligands that are optimally bound to the particular protein were be found through virtual screening and molecular docking studies by using the softwares such as CASTp, PyRx, dockthor. Later on, the molecular property prediction and toxicity information of the hit molecules have been studied by the use of softwares like SwissADME.

Orphan Nuclear Receptor, RORΒ: 1K4W, Indole derivatives, Virtual Screening, Molecular Docking.

"ACTIVE SITE STRUCTURE PREDICTION, VIRTUAL SCREENING AND MOLECULAR DOCKING FOR LIGANDS OF THE ORPHAN NUCLEAR RECEPTOR RORΒ: 1K4W", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.8, Issue 12, page no.a31-a41, December-2021, Available :http://www.jetir.org/papers/JETIR2112007.pdf

"ACTIVE SITE STRUCTURE PREDICTION, VIRTUAL SCREENING AND MOLECULAR DOCKING FOR LIGANDS OF THE ORPHAN NUCLEAR RECEPTOR RORΒ: 1K4W", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.8, Issue 12, page no. ppa31-a41, December-2021, Available at : http://www.jetir.org/papers/JETIR2112007.pdf