4.4 Review

Structural analysis of previously unknown natural products using computational methods

期刊

JOURNAL OF NATURAL MEDICINES
卷 76, 期 4, 页码 719-724

出版社

SPRINGER JAPAN KK
DOI: 10.1007/s11418-022-01637-y

关键词

Natural products; Structure analysis; Computational chemistry; Absolute configuration; Electronic circular dichroism spectrum; Stereoisomer

资金

  1. Ministry of Education, Culture, Sports, Science, and Technology of Japan

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Natural products exhibit structural diversity, and computational chemistry can be used to determine their chemical structures, which is important in drug discovery research.
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.

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