Probing non-peptide agonists binding at the human nociceptin/orphanin FQ receptor: a molecular modelling study
Year: 2024
Type: article
Abstract: as a reference compound, we developed a computational protocol based on docking followed by short molecular dynamics (MD) simulations that can suggest small molecule agonist binding modes at the NOP receptor that are reproducible and stable over time in the solvated membrane-embedded receptor active state and in agreement with known structure-activity relationship (SAR) data.
Source: RSC Medicinal Chemistry
DOI: 10.1039/d4md00747f
Institutions: University of Ferrara, University of Padua
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
Award: G1935223461
OpenAlex ID: W4405205561