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Structural analysis of previously unknown natural products using computational methods
Journal of Natural Medicines ( IF 3.3 ) Pub Date : 2022-07-18 , DOI: 10.1007/s11418-022-01637-y
Hikaru Kato 1
Affiliation  

Natural products exhibit structural diversity, and biologically active natural products with unprecedented molecular skeletons can potentially be isolated from natural resources in the future. Although it has often been difficult to determine the structures and configurations of new compounds that do not resemble known compounds, the determination of the chemical structures, including the absolute stereo configuration, is very important in drug discovery research. In our efforts to find new bioactive natural products, we have identified novel compounds such as the ubiquitin–proteasome system inhibitors and osteoclast differentiation inhibitors. Various natural products, mixtures of stereoisomers of natural products, and compounds with novel skeletal structures were studied. In cases where it was difficult to determine the structures by NMR spectroscopy, we could successfully determine the chemical structures by computational chemistry. This review presents the results of structural analysis obtained using computational methods for several natural products that we have recently isolated.



中文翻译:

使用计算方法对以前未知的天然产物进行结构分析

天然产物表现出结构多样性,具有前所未有的分子骨架的具有生物活性的天然产物有可能在未来从自然资源中分离出来。尽管通常很难确定与已知化合物不同的新化合物的结构和构型,但确定化学结构(包括绝对立体构型)在药物发现研究中非常重要。在我们寻找新的具有生物活性的天然产物的努力中,我们发现了新的化合物,例如泛素-蛋白酶体系统抑制剂和破骨细胞分化抑制剂。研究了各种天然产物、天然产物的立体异构体混合物和具有新骨架结构的化合物。在难以通过 NMR 光谱确定结构的情况下,我们可以通过计算化学成功确定化学结构。本综述介绍了使用计算方法对我们最近分离的几种天然产物进行结构分析的结果。

更新日期:2022-07-19
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