MOLECULAR MODELLING DESIGN AND OPIOID BINDING AFFINITY EVALUATION OF NEW 4-CHROMANONE DERIVATIVES

M. Ezzat, B. A. Razik
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引用次数: 3

Abstract

The pharmacotherapy treatment of pain is an active and motivated area of investigation for treatment with free side effects. This paper presents the docking ability of twenty-five analogues of 4-Chromanone derivatives inside the crystal structure of μ opioid receptor to estimate the binding affinity of each derivative. Molecular modelling design approach applied to identify the effective substation position with generation of 989 novel 4-Chromanone derivatives. The final result of the most active twenty novel 4-Chromanone derivatives with docking affinity range (-9.89 to -9.34) kcal/mol were selected as promising hit ligand drugs comparing with morphine docking affinity at (-6.02) kcal/mol.
新型4-铬罗曼酮衍生物的分子模拟设计及阿片亲和力评价
疼痛的药物治疗是一个积极和积极的研究领域,治疗无副作用。本文通过对25个4-铬罗曼酮衍生物类似物在μ阿片受体晶体结构内的对接能力的研究,估计了每个衍生物的结合亲和力。采用分子建模设计方法,确定了989个新型4-铬罗曼酮衍生物的有效变位。与对接亲和力为(-6.02)kcal/mol的吗啡相比,最终筛选出20个最具活性的新型4-Chromanone衍生物,其对接亲和力范围为(-9.89 ~ -9.34)kcal/mol。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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