Natural Product Synthesis × Computational Chemistry

We iterate between synthesis and computation to design molecules grounded in conformational analysis and transition states.

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Group photo of the Laboratory of Bioorganic Chemistry

About the Lab

Our laboratory conducts research on the design and synthesis of functional molecules based on natural product total synthesis and computational chemistry. Targeting bioactive organic compounds found in nature, we aim to create useful molecules by building complex architectures through total synthesis and by utilizing computational design for synthetic routes and molecular structures.

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Natural product synthesis guided by transition-state computations for route design

Based on synthetic routes designed by transition-state calculations, we carry out total synthesis of natural products. In particular, we target aminoimidazole alkaloids, highly functionalized and complex natural products, to develop efficient strategies for framework construction and achieve total synthesis.

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Mechanistic analysis of selective reactions via exhaustive conformational transition-state searches

We analyze the mechanisms of stereo- and regioselective reactions used in natural product synthesis. To capture the small energy differences that give rise to selectivity, we develop methods for exhaustive conformational searches of transition states.

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Latest Publications

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Org. Lett. · 2025
Computationally Designed Dearomative Claisen-Type Rearrangement of a Benzyl Alkynyl Ether and Cascade Reaction To Provide a Dihydroindenone
Fukaya, K.; Tanaka, K.; Karashimada, R.; …
DOI
Biosci. Biotechnol. Biochem. · 2025
Synthesis of Farinomaleins and their Antimicrobial Activities
Rana, Md. M.; Taku, O.; Horiuchi, E.; …
DOI
Chem. Pharm. Bull. · 2025
Synthesis of the Tricyclic ABC-Ring System of Veratridine
Shiono, S.; Fukaya, K.; Amano, A.; …
DOI

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