1H-NMR-Based Biochemometric Strategy to Identify Transient Receptor Potential Vanilloid 1-Stimulating Compounds from Alpinia officinarum Rhizome

Tomohisa Kanai; Tatsuya Shirahata; Shunsuke Nakamori; Rin Sato; Akito Hayashi; Yota Koizumi; Kenichiro Nagai; Susumu Ohkawara; Takayuki Hoshino; Toshiko Tanaka-Kagawa; Hideto Jinno; Yoshinori Kobayashi

doi:10.1248/cpb.c24-00707

Current Topics: Regular Article

¹H-NMR-Based Biochemometric Strategy to Identify Transient Receptor Potential Vanilloid 1-Stimulating Compounds from Alpinia officinarum Rhizome

Tomohisa Kanai, Tatsuya Shirahata , Shunsuke Nakamori, Rin Sato, Akito Hayashi, Yota Koizumi, Kenichiro Nagai, Susumu Ohkawara, Takayuki Hoshino, Toshiko Tanaka-Kagawa, Hideto Jinno, Yoshinori Kobayashi

著者情報

Tomohisa Kanai
School of Pharmacy, Kitasato University, 5–9–1 Shirokane, Minato-ku, Tokyo 108–8641, Japan
Tatsuya Shirahata 責任著者
https://orcid.org/0000-0002-8812-4555
School of Pharmacy, Kitasato University, 5–9–1 Shirokane, Minato-ku, Tokyo 108–8641, Japan
Kitasato University Oriental Medicine Therapy Center, Kitasato Institute Hospital, Kitasato University, 5–9–1 Shirokane, Minato-ku, Tokyo 108–8641, Japan
Shunsuke Nakamori
School of Pharmacy, Kitasato University, 5–9–1 Shirokane, Minato-ku, Tokyo 108–8641, Japan
Rin Sato
School of Pharmacy, Kitasato University, 5–9–1 Shirokane, Minato-ku, Tokyo 108–8641, Japan
Akito Hayashi
School of Pharmacy, Kitasato University, 5–9–1 Shirokane, Minato-ku, Tokyo 108–8641, Japan
Yota Koizumi
School of Pharmacy, Kitasato University, 5–9–1 Shirokane, Minato-ku, Tokyo 108–8641, Japan
Kitasato University Oriental Medicine Therapy Center, Kitasato Institute Hospital, Kitasato University, 5–9–1 Shirokane, Minato-ku, Tokyo 108–8641, Japan
Kenichiro Nagai
School of Pharmacy, Kitasato University, 5–9–1 Shirokane, Minato-ku, Tokyo 108–8641, Japan
Susumu Ohkawara
Department of Health Pharmacy, Yokohama University of Pharmacy, 601 Matano-cho, Totsuka-ku, Yokohama 245–0066, Japan
Takayuki Hoshino
Kitasato University Oriental Medicine Therapy Center, Kitasato Institute Hospital, Kitasato University, 5–9–1 Shirokane, Minato-ku, Tokyo 108–8641, Japan
Toshiko Tanaka-Kagawa
Department of Health Pharmacy, Yokohama University of Pharmacy, 601 Matano-cho, Totsuka-ku, Yokohama 245–0066, Japan
Hideto Jinno
Faculty of Pharmacy, Meijo University, 150 Yagotoyama, Tempaku-ku, Nagoya 468–8503, Japan
Yoshinori Kobayashi
https://orcid.org/0000-0002-4289-7392
School of Pharmacy, Kitasato University, 5–9–1 Shirokane, Minato-ku, Tokyo 108–8641, Japan
Kitasato University Oriental Medicine Therapy Center, Kitasato Institute Hospital, Kitasato University, 5–9–1 Shirokane, Minato-ku, Tokyo 108–8641, Japan

キーワード: biochemometrics, orthogonal partial least squares, Alpinia officinarum, diarylheptanoid, transient receptor potential vanilloid subtype 1

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2025 年 73 巻 3 号 p. 195-204

DOI https://doi.org/10.1248/cpb.c24-00707

詳細

抄録

This study established a ¹H-NMR-based biochemometric approach for the isolation of biologically active compounds from complex extracts. In both pharmacognosy and natural product chemistry, reliably isolating bioactive compounds typically necessitates repeating time-consuming and laborious isolation and purification steps, presenting a bottleneck in many studies. We applied biochemometric methods to accurately estimate active compounds, thus minimizing the number of assays and isolation steps. The rhizomes of Alpinia officinarum Hance (Zingiberaceae) have been continuously prescribed in traditional Japanese medicine as stomachics and analgesics, despite a limited understanding of the mechanisms underlying these effects. Additionally, transient receptor potential vanilloid subtype 1 (TRPV1) plays a role in modulating nociception, respiratory defense responses, and gastrointestinal protection. Accordingly, ¹H-NMR-based biochemometry was employed to search for TRPV1-active components in A. officinarum rhizome extracts by combining TRPV1 activity intensity with ¹H-NMR data. However, initially, the active component could not be identified because the principal component analysis loading plot primarily displayed only buckets of primary metabolites. Consequently, we applied orthogonal partial least squares to the ¹H-NMR spectra, which allowed us to identify specific spectral bins at 1.66 ppm (aliphatic) and 7.02, 6.98, 6.82, and 6.74–6.58 ppm (aromatic), correlating with TRPV1-stimulating activity. Based on this prediction, diarylheptanoids were swiftly identified, and their potential to activate TRPV1 was confirmed by administering the identified compounds to TRPV1-expressing cells. These findings highlight the potential of chemometric analysis using ¹H-NMR spectroscopy for identifying the chemical classes responsible for the bioactive properties of complex crude drug extracts.

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