Integrative Organic Chemistry Lab

AboutAbout the lab

Creating bioactive molecules through computation and synthesis.

The Integrative Organic Chemistry Lab combines natural products chemistry, computational chemistry, data science, and organic synthesis, and aims to create bioactive molecules.
Focusing on naturally derived bioactive natural products, the lab advances its research using three-dimensional structure analysis, transition state calculations, and machine learning.
It works on elucidating structures and functions, designing simplified molecules, and developing synthetic routes.
Prof. Urabe joined Nagoya University from Toyama Prefectural University in June 2026, and the lab started as a new lab.

ResearchResearch themes

With the goal of "creating bioactive molecules", the lab conducts research with its own approach that combines natural products chemistry, computational chemistry, data science, and organic synthesis. It works on challenges such as structure analysis, development of antibacterial compounds, theoretical analysis of reactions, and total synthesis of natural products.

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Structure analysis of natural products by computational chemistry↗

To determine the structures of natural products that are difficult to elucidate by spectroscopic methods, the lab performs ECD and NMR calculations. To simulate accurately by reproducing conformational diversity, it is also developing methods to run large-scale calculations efficiently.

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Development of new antibacterial compounds↗

For naturally derived antibacterial compounds, the lab studies structure–activity relationships, synthesizes molecular probes, and designs new molecules. The goal is to develop antibacterial agents that are effective against Gram-negative bacteria and have a new mechanism of action.

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Theoretical analysis of reactions that produce selectivity↗

The lab analyzes the mechanisms of stereoselective and regioselective reactions used in research on natural product synthesis. To reproduce the tiny energy differences that produce selectivity and clarify their origin, it is developing computational methods that comprehensively analyze the stereoisomers of transition states.

Natural product synthesis using transition state calculations↗

Based on transition state calculations, the lab designs intermediates and key reactions with computational assistance, and works on the total synthesis of complex natural products.

VoicesStudent voices

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