Discovery of Indole Alkaloids Crienamides A and B from <i>Penicillium citrinum</i> by a Simulated MS/MS-Guided Molecular Network Strategy
The building blocks-based molecular network (BBMN) strategy is effective for targeted natural product identification but depends on existing MS/MS data. To address this, we propose the simulated MS/MS-guided molecular network (SMMN) strategy, which combines virtual molecule design and MS/MS simulation to identify novel compounds containing target building blocks. We developed the MZmol Analyzer, a user-friendly web tool, to automate the SMMN strategy. Using this approach and the target 6-methyl-l-pipecolate (6-MeP), we identified two new indole alkaloid hybrids, crienamides A and B. <i>In vitro</i> immunosuppressive assays showed that both compounds inhibited ConA-induced cell proliferation, with IC<sub>50</sub> values of 2.86 ± 1.33 μM and 0.96 ± 1.22 μM, respectively.
Authors
- Ying Ye (ORCID: https://orcid.org/0000-0002-7357-7236)
- Yonghui Zhang (ORCID: https://orcid.org/0000-0002-7222-2142)
- Junjun Liu (ORCID: https://orcid.org/0000-0001-9953-8633)
- Chunmei Chen (ORCID: https://orcid.org/0000-0003-2087-7769)
- Qin Li (ORCID: https://orcid.org/0000-0001-7478-3552)
- Jiale Zhang (ORCID: https://orcid.org/0009-0006-3650-7374)
- Nanjin Ding
- Yongqi Li (ORCID: https://orcid.org/0000-0002-8338-5107)
- Hucheng Zhu (ORCID: https://orcid.org/0000-0002-6672-0014)
- Yuanyang Peng
- Shang Luo (ORCID: https://orcid.org/0009-0008-2275-7916)
- Weiguang Sun
Institutions
- Culture Resource (EG)
- Huazhong University of Science and Technology (CN)
Publication Details
- Journal
- Organic Letters
- Published
- 2025-04-02
- DOI
- https://doi.org/10.1021/acs.orglett.5c00564
- Primary Topic
- Microbial Metabolism and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Natural Science Foundation of China
- National Key Research and Development Program of China
- Fundamental Research Funds for the Central Universities