Study of Molecular Docking of Mu Opioid Receptor Agonist - Fentanyl and its Analogs Based on Docking

Ming Liu; Lei Wang; Xiao Li Liu; Wen Xiang Hu

doi:10.4028/www.scientific.net/AMR.655-657.1931

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 655-657Study of Molecular Docking of Mu Opioid Receptor...

Study of Molecular Docking of Mu Opioid Receptor Agonist - Fentanyl and its Analogs Based on Docking

Abstract:

The interaction mechanism of a series of fentanyl analogs are examined using molecular docking to the mu-opioid receptor based on Surflex-Docking. Fully automatic flexible molecular docking (Surflex-Docking) was performed by using the possible active conformations of 70 fentanyl analogs and optimized 3D structure of mu-opioid receptor. The site mainly consist of residues ILE 109, ASP 112, TYR113, MET116, HIS262, TYR291. All these residues take part in interaction between fentanyl and mu-opioid receptor. Meanwhile, the results provide new insight to design of experiments aimed at understanding the structure.

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Periodical:

Advanced Materials Research (Volumes 655-657)

Pages:

1931-1934

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.655-657.1931

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Online since:

January 2013

Authors:

Ming Liu, Lei Wang, Xiao Li Liu, Wen Xiang Hu

Keywords:

Binding Site, Fentanyl, Mu-Opioid Receptor, Surflex-Dock

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