Quantum Chemical Calculations on Chemical Reactivity Index of μ-Opioid Receptor Antagonist
Abstract
μ-opioid receptor antagonist is more and more widely used in clinical practice, and quantum che- mistry calculations on compounds design to improve efficiency and reduce synthesis workload also play an important role. This paper designed 12 target compounds based on the structure of antagonist 1-(2-cyclohexylethyl)-4-(N-2-furoyl-N-(5-methylpy-ridin-2-yl) amino) piperidine which has good antagonist activities, and calculated the lowest energy conformations and nucleophilic reactions index (the chemical potential change rate and Fukui function value) by the quantum chemical ab initio method. In this paper, it predicted that when the substituents at the fourth posi- tion are the same, the sequence of compound activity is 1-cyclohexylseries compound, 1-phene- thylseries compound, 1-thiopheneseries compound and 1-vinylseries compound, in which 1-cyc- lohexylseries compound is the strongest. In the later work, we will compare the results with the actual results of animal experiments to establish an optimum theory algorithm, and build a rea- sonable QSAR model equation to provide theoretical guidance for the future compounds synthesis.
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