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Technological University Dublin
Colorectal cancer; FFA4 receptor; GPCR GPR120; Molecular docking; Virtual screening.
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In Silico And In Vitro Screening For Potential Anticancer Candidates Targeting Gpr120, Ajay Pal, James Curtin, Gemma K. Kinsella
In Silico And In Vitro Screening For Potential Anticancer Candidates Targeting Gpr120, Ajay Pal, James Curtin, Gemma K. Kinsella
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The G-protein coupled receptor - GPR120 has recently been implicated as a novel target for colorectal cancer (CRC) and other cancer managements. In this study, a homology model of GPR120S (short isoform) was generated to identify potential anti-cancer compounds targeting the GPR120 receptor using a combined in silico docking-based virtual screening (DBVS), structure-activity relationships (SAR) and in vitro screening approach. SPECS database of synthetic chemical compounds (~350,000) was screened using the developed GPR120S model to identify molecules binding to the orthosteric binding pocket followed by an AutoDock SMINA rigid-flexible docking protocol. The best 13 hit molecules were then tested in …