Design, Synthesis and Biological Evaluation of Novel Fentanyl Analogues as Agonist of μ-Opioid Receptor

Abstract

The research of our group focus on the studies of fentanyl analogues, which have potent analgesics free of side effects. Firstly, homology modeling, molecular docking, pharmacophore mapping, comparative molecular force field analysis(CoMFA), quantitative structure activity relationship(QSAR) studies and molecular dynamics(MD) simulations are applied in our research to gain a better understanding of the molecular interactions between the new fentanyl analogues(FA) and μ-opioid receptor(MOR), which provides a more rational design of targeting drugs. Secondly, chemical synthesis of novel compounds have been carried out successfully and their sturctures were confirmed by Nuclear Magnetic Resonance(NMR) and Mass Spectrom(MS). Lastly, in view of the functional roles of higher selectivity and affinity, the evaluation of the biological activities is ongoing.