Discovery of potentially biased agonists of mu-opioid receptor (MOR) through molecular docking, pharmacophore modeling, and MD simulation

doi:10.1016/j.compbiolchem.2020.107405

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	Discovery of potentially biased agonists of mu-opioid receptor (MOR) through molecular docking, pharmacophore modeling, and MD simulation
	Jiang,Xuan ; Li,Shuxiang ; Zhang,Hongbin ; Wang,Liang-Liang
	2021
Source Publication	COMPUTATIONAL BIOLOGY AND CHEMISTRY
ISSN	1476-9271
Volume	90 Pages:107405
Abstract	Opioids are well known for their potent analgesic efficacy and severe side effects. Studies have shown that analgesic effects are mediated by the downstream G-protein-dependent pathway of the mu-opioid receptor (MOR), and another beta-arrestin-dependent pathway mediates side effects such as respiratory depression, constipation and tolerance etc. TRV130 is a biased ligand for G-protein-dependent pathway, which has high analgesia and has fewer side effects than morphine. In this study, the structure similarity search was performed on the IBSSC database using Oliceridine (TRV130) and PZM21 as templates. The 3D structure-based pharmacophore model was built and combined molecular docking prediction mode was selected to filter out small molecules, Finally, based on affinity prediction, four candidate molecules were obtained. Molecular dynamics simulations explored the detailed interaction mechanism of proteins with small molecules under dynamics. These results suggest that these candidate molecules are potential MOR agonists.
Keyword	mu-Opioid receptors (MOR) Biased ligands Molecular docking Hip-hop pharmacophore MD simulation
DOI	10.1016/j.compbiolchem.2020.107405
WOS ID	WOS:000615164600002
Citation statistics
Document Type	期刊论文
Identifier	http://ir.kib.ac.cn/handle/151853/73081
Collection	中国科学院昆明植物研究所
Affiliation	1.Yunnan Univ, Sch Chem Sci & Technol, Minist Educ, Key Lab Med Chem Nat Resource, Kunming 650091, Yunnan, Peoples R China 2.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources West Ch, Kunming 650201, Yunnan, Peoples R China
Recommended Citation GB/T 7714	Jiang,Xuan,Li,Shuxiang,Zhang,Hongbin,et al. Discovery of potentially biased agonists of mu-opioid receptor (MOR) through molecular docking, pharmacophore modeling, and MD simulation[J]. COMPUTATIONAL BIOLOGY AND CHEMISTRY,2021,90:107405.
APA	Jiang,Xuan,Li,Shuxiang,Zhang,Hongbin,&Wang,Liang-Liang.(2021).Discovery of potentially biased agonists of mu-opioid receptor (MOR) through molecular docking, pharmacophore modeling, and MD simulation.COMPUTATIONAL BIOLOGY AND CHEMISTRY,90,107405.
MLA	Jiang,Xuan,et al."Discovery of potentially biased agonists of mu-opioid receptor (MOR) through molecular docking, pharmacophore modeling, and MD simulation".COMPUTATIONAL BIOLOGY AND CHEMISTRY 90(2021):107405.

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