The aim of the project was to find the lead compounds that modulate C-X-C chemokine receptor type 6 (CXCR6). This protein is an entry coreceptor; SIV and HIV viruses exploit its function in order to penetrate a cell. This protein was specifically chosen due to its Tbio development level in the PHAROS database. Tbio proteins are described as not having known drug or small molecule activities. In this project a homology model was predicted using I-TASSER. Molecular dynamics was used in order to relax the protein and to pick a number of potentially stable protein conformations. From there, a combination of Pharmacophore modeling, molecular docking, and machine learning techniques were employed to predict lead ligand molecules that had affinity to bind to CXCR6. The molecules that have been identified using computational methods and experimentally validated will be presented.

Identification of lead compounds of CXCR6 using <i>in silico</i> approaches

256th National Meeting (2018)

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Identification of lead compounds of CXCR6 using in silico approaches