一类具有CB1和CB2大麻素受体亲和力和受体激活的新型单环和双环烷基酰胺的开发。

Drug design and discovery Pub Date : 2000-01-01
B A Berglund, P R Fleming, K C Rice, J Y Shim, W J Welsh, A C Howlett
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引用次数: 0

摘要

CB1和CB2大麻素受体可以被几种不同类型的激动剂激活,包括大麻素,如德尔塔9-四氢大麻酚和9-对-9 -羟基六氢大麻酚,以及二十烷类物质,如花生四烯乙醇酰胺。结构-活性关系研究已经确定了大麻素和二十烷类化合物与大麻素受体结合的潜在药效成分。基于放射性配体结合数据,分子模型假设了构象、空间和药效距离要求,其中两类药效元件的重叠揭示了花生四烯基乙醇酰胺的低能量构象,可以与大麻素配体占据相同的受体空间。为了测试这个模型,我们开发了一类新的单环和双环烷基酰胺大麻素受体配体。此外,我们根据与CB1大麻素受体结合的药理和结构要求,在分子模型中预测了这些化合物的空间构象。
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Development of a novel class of monocyclic and bicyclic alkyl amides that exhibit CB1 and CB2 cannabinoid receptor affinity and receptor activation.

CB1 and CB2 cannabinoid receptors can be activated by several different classes of agonists, including cannabinoids such as delta9-tetrahydrocannabinol and 9-nor-9beta-hydroxyhexahydrocannabinol, and eicosanoids such as arachidonylethanolamide. Structure-activity relationship studies have identified potential pharmacophoric elements for binding to cannabinoid receptors by both cannabinoids and eicosanoids. Molecular models have hypothesized conformational, spatial, and pharmacophoric distance requirements based upon radioligand binding data whereby overlap of pharmacophoric elements of the two classes disclose a low energy conformation of arachidonylethanolamide that can occupy the same receptor space as cannabinoid ligands. To test this model, we have developed a novel class of monocyclic and bicyclic alkyl amide cannabinoid receptor ligands. Further, we predicted a spatial conformation for these compounds in a molecular model based on the pharmacophoric and structural requirements for binding to the CB1 cannabinoid receptor.

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