P2 Efficacy Evaluation of Sabizabulin Monotherapy Versus Active Control for Treatment of ER+HER2- MBC in Patients Who Have Shown Previous Disease Progression on a Nonsteroidal Aromatase Inhibitor, Fulvestrant and CDK 4/6 Inhibitor

To demonstrate the efficacy of sabizabulin in the treatment of ER+HER2- metastatic breast cancer (MBC) as measured by progression free survival (PFS) by RECIST v1.1.

开始日期2023-03-15

申办/合作机构

Veru, Inc.

NCT05008510

/ Withdrawn临床2期

Phase 2 Clinical Efficacy and Safety Study of Sabizabulin (VERU-111) Monotherapy and Sacituzumab Govitecan-hziy/Sabizabulin Combination Therapy for the Treatment of Metastatic Triple Negative Breast Cancer

To compare the following:
1. The efficacy of sabizabulin monotherapy to sacituzumab govitecan-hziy monotherapy
2. The efficacy of sacituzumab govitecan-hziy/sabizabulin combination therapy to sacituzumab govitecan-hziy monotherapy
These comparisons will be made in the efficacy in the treatment of metastatic triple negative breast cancer (mTNBC) in patients previously treated with at least two systemic chemotherapies for metastatic disease as measured by radiographic progression free survival (rPFS) as the primary endpoint.

开始日期2021-12-30

申办/合作机构

Veru, Inc.

NCT04844749

/ Terminated临床3期

VERACITY - Randomized, Active-Controlled, Phase 3 Study of VERU-111 for the Treatment of Metastatic Castration-Resistant Prostate Cancer in Patients Who Have Failed Prior Treatment With at Least One Androgen Receptor Targeting Agent

To demonstrate the efficacy of VERU-111 (Sabizabulin) in the treatment of metastatic castration-resistant prostate cancer in patients who have failed prior treatment with at least one androgen receptor targeting agent as measured by radiographic progression-free survival.

开始日期2021-06-24

申办/合作机构

Veru, Inc.

100 项与沙比沙布林相关的临床结果

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100 项与沙比沙布林相关的专利（医药）

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项与沙比沙布林相关的文献（医药）

2025-12-30·Oncoscience

Dual targeting of oncogenic microtubules and mitochondria in PDAC

Article

作者: Bajwa, Aman ; Wang, Rui ; Li, Wei ; Cai, Chun ; Glazer, Evan S. ; Spinrad, Michael W. ; Gattie, Lauren C.

Pancreatic ductal adenocarcinoma (PDAC) is one of the deadliest cancers. Microtubule inhibition is a promising therapeutic target as microtubule dynamics play a critical role in growth of metastases due to over expression of several β-tubulin subtypes compared to normal cells. Previous studies have shown that decreased expression of βIII- and βIVb-tubulin is associated with decreased PDAC cell growth. Bromodomain and Extra-Terminal domain (BET) proteins are transcription factors that regulate mitochondria proteins. In this study, we hypothesize that SB-216 and Veru-111 (related novel compounds) inhibit cell growth via suppression of oncogenic βIII- and βIVb-tubulin subtypes and mitochondria function via suppression of BRD4, the most active BET protein. PDAC cell growth was analyzed with the IncuCyte Live-Cell Analysis system. mRNA expression of βIII- and βIVb-tubulin was evaluated with quantitative real time PCR. Western blot analysis was performed for βIII, βIVb-tubulin, and BRD4 protein expression and expression of autophagy and mitophagy markers LC3B and p62/SQSTM1. Mitochondrial function/respiration was measured using a Seahorse XF-24 Flux Analyzer. Cell growth was greatly inhibited across all doses in multiple PDAC cell lines (p < .0001). mRNA expression of TUBB3 (βIII subtype) and TUBB4 (βIVb subtype) was significantly decreased (p < .05). BRD4 protein expression was reduced in with compensatory increase in mRNA expression. Treated PDCL had reduced mitochondrial respiration. Autophagy markers were increased in treated PDAC cells. Our data demonstrates that SB-216 effectively inhibits PDAC cell growth through inhibiting oncogenic microtubules and mitochondrial function. This novel approach simultaneously targets two hallmarks of cancer and patient demise.

2025-11-01·EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Design and synthesis of novel 4-aryl-2-benzoyl-imidazoles as colchicine binding site inhibitors

Article

作者: Miller, Darcie J ; Xie, Yang ; Miller, Duane D ; Albadari, Najah ; Wang, Qinghui ; Chen, Hao ; Li, Wei ; Wu, Zhongzhi ; Ma, Dejian ; Oldham, Michael L ; Gruntz, Judith Quadrozzi

Highly potent tubulin inhibitors serve as critical payloads in several FDA-approved antibody-drug conjugates (ADCs). However, all these compounds are natural products with complex structures, which limit the ability to adjust their physicochemical properties for the optimal balance between payload release and ADC stability during systemic circulation, as well as efficient tumor penetration. Although taxanes are widely used in cancer therapy, they are unsuitable for ADCs due to insufficient potency and a high tendency to develop acquired drug resistance. Colchicine binding site inhibitors (CBSIs) are attractive alternatives, offering tunable properties and the potential to overcome multidrug resistance associated with the use of many existing tubulin inhibitors. However, most CBSIs lack sufficient potency for viable ADC applications. In our pursuit of a highly potent CBSI suitable for ADC use, we identified a novel series of sabizabulin derivatives. These compounds were evaluated in vitro across four cancer cell lines, including one with high resistance to taxanes. Among them, compound 11b emerged as the most promising one with IC₅₀ values ranging from 0.6 nM to 1.3 nM in cancer cells, entering the potency range as a potential ADC payload. Importantly, 11b also effectively overcame taxane-associated drug resistance. Mechanistic studies confirmed that 11b directly binds to the colchicine site on tubulin, as demonstrated by its high-resolution crystal structure in a complex with tubulin protein. In vivo efficacy studies using a taxane-resistant prostate cancer xenograft model (PC-3/TxR) revealed that 11b significantly suppressed tumor growth, disrupted angiogenesis, and induced apoptosis. Together, these findings highlight 11b as a highly potent CBSI with the capability of overcoming acquired drug resistance to taxanes, suggesting its strong potential as a next-generation ADC payload.

2025-01-01·JOURNAL OF PHARMACOLOGY AND EXPERIMENTAL THERAPEUTICS

VERU-111, an orally available tubulin inhibitor, suppresses ovarian tumor growth and metastasis

Article

作者: Yue, Junming ; Wang, Yaohong ; Waddell, Shelby ; Chen, Hao ; Miller, Duane D ; Li, Wei ; Liu, Ziping ; Zhao, Guannan ; Zhang, Wenjing

Ovarian cancer is the most lethal gynecological malignancy, with a 5-year survival rate of approximately 50%. The dismal prognosis is due in part to metastatic disease and acquired drug resistance to conventional chemotherapies such as taxanes. Colchicine binding site inhibitors (CBSIs) are attractive alternatives to taxanes because they could potentially achieve oral bioavailability and overcome drug resistance associated with the prolonged use of taxanes. VERU-111 is one of the most advanced CBSIs that is orally available, potent, well-tolerated, and has shown good efficacy in several preclinical solid tumor models. Here, we demonstrate for the first time the in vitro potency of VERU-111 as well as its efficacy at inhibiting tumor growth and metastasis in an orthotopic ovarian cancer mouse model. VERU-111 has nanomolar potency against ovarian cancer cell lines and strongly inhibits colony formation, proliferation, invasion, and migration. VERU-111 disrupts microtubule formation to induce mitotic catastrophe and, ultimately, apoptosis in a concentration-dependent manner. The efficacy of VERU-111 was comparable with standard chemotherapy paclitaxel, the current first-line treatment for ovarian cancer, with no observed synergy with combination paclitaxel + VERU-111 treatment. In vivo, VERU-111 markedly suppressed ovarian tumor growth and completely suppressed distant organ metastasis. Together, these results support VERU-111 for its potential as a novel therapy for ovarian cancer, particularly for late-stage metastatic disease. Significance Statement VERU-111 is an investigational new drug and has comparable efficacy as paclitaxel in suppressing tumor cell proliferation, colony formation, and migration in ovarian cancer models in vitro and has potent in vivo anti-tumor and anti-metastatic activity in an orthotopic ovarian cancer mouse model. VERU-111 has low systemic toxicity and, unlike paclitaxel, is orally bioavailable and is not a substrate for the major drug efflux transporters, making it a promising and attractive alternative to taxane-based therapy.

162

项与沙比沙布林相关的新闻（医药）

2026-09-02

·BioSpace

Veru to Participate in Fireside Chat at the 2026 Cantor Global Healthcare Conference

MIAMI, FL, Sept. 02, 2026 (GLOBE NEWSWIRE) -- Veru Inc. (NASDAQ: VERU), a late clinical stage biopharmaceutical company focused on developing innovative medicines for the treatment of cardiometabolic and inflammatory diseases, today announced that Mitchell Steiner, M.D., Chairman, President and Chief Executive Officer of Veru, will participate in a fireside chat at the upcoming 2026 Cantor Global Healthcare Conference, in New York City, New York, on September 9, 2026 from 2:10 pm – 2:40 pm Eastern Daylight Time. A live webcast will be accessible through the Investors section of the Company’s website at . Following the event, an archived webcast will be available on the Veru website. About Veru Inc. Veru is a late clinical stage biopharmaceutical company focused on developing innovative medicines for the treatment of cardiometabolic and inflammatory diseases. The Company’s drug development program includes two late-stage novel small molecules, enobosarm and sabizabulin. Enobosarm, an oral selective androgen receptor modulator (SARM), is being developed as a next generation drug that makes weight reduction by GLP-1 RA drugs more tissue selective for loss of fat and preservation of lean mass to improve body composition and physical function which is expected to result in clinically meaningful incremental weight reduction versus GLP-1 RA therapy alone. Sabizabulin, a microtubule disruptor, is being developed for the treatment of chronic inflammation related to atherosclerotic cardiovascular disease. Obesity Program Evaluating enobosarm in combination with GLP-1 RA for higher quality weight reduction in older patients with obesity ezstandalone.cmd.push(function () { ezstandalone.showAds(131); }); Fully Enrolled Phase 2b PLATEAU Clinical Study The Phase 2b PLATEAU clinical trial is a double-blind, placebo-controlled study to evaluate the effect of enobosarm 3mg on total body weight, fat mass, lean mass, physical function, bone mineral density and safety in older patients (age ≥ 65 years) who have obesity (BMI ≥ 35) and are initiating semaglutide treatment for weight reduction. During the past quarter, the Company exceeded its Phase 2b PLATEAU clinical trial targeted full enrollment of 200 patients by enrolling 239 patients. The Phase 2b PLATEAU study is designed to assess the ability of enobosarm treatment to break through the weight loss plateau observed in patients with obesity receiving GLP-1 RA treatment by preserving muscle mass and physical function to achieve clinically meaningful incremental weight reduction by 68 weeks. The primary efficacy endpoint of the study is the percent change from baseline in total body weight at 68 weeks. The key secondary endpoints are total fat mass, total lean mass, physical function (stair climb test), mobility disability assessment, bone mineral density, and patient reported outcome questionnaires for physical function, HbA1c, and insulin resistance. Results of an interim analysis assessing lean body mass and fat mass as measured by DXA after patients have completed 32 weeks is expected in the first quarter of calendar year 2027. Final topline clinical data is expected in the fourth quarter of calendar year 2027. The Principal Investigator for the Phase 2b PLATEAU clinical trial is Steven Heymsfield, MD, a Professor and the Director of the Body Composition-Metabolism Laboratory at the Pennington Biomedical Research Center in Baton Rouge, Louisiana. Dr. Heymsfield was also the Principal Investigator of Veru’s Phase 2 QUALITY clinical study. Completed Positive Phase 2b QUALITY Clinical Study The Phase 2b QUALITY clinical study was a positive multicenter, double-blind, placebo-controlled, randomized, dose-finding clinical trial that evaluated the safety and efficacy of enobosarm 3 mg, enobosarm 6 mg, or placebo as a treatment to augment fat loss and to prevent muscle loss in 168 older patients (≥60 years of age) receiving semaglutide (Wegovy®*) for weight reduction. After the efficacy dose-finding portion of the Phase 2b QUALITY clinical trial was completed at 16 weeks, participants continued into a Phase 2b QUALITY maintenance extension portion of study where all patients discontinued semaglutide treatment, but continued receiving placebo, enobosarm 3 mg, or enobosarm 6 mg as monotherapy in a double-blind fashion for 12 weeks. The Phase 2b QUALITY and maintenance extension clinical trial was a positive study that demonstrated that enobosarm plus semaglutide preserved lean mass and physical function and led to greater fat loss during the 16 week active weight loss period and enobosarm monotherapy prevented the regain of weight lost and continued to lose fat mass when the GLP-1 RA was discontinued. Forward-Looking Statements This press release contains "forward-looking statements" as that term is defined in the Private Securities Litigation Reform Act of 1995, including, without limitation, express or implied statements related to the planned design, enrollment, timing, commencement, interim, topline and full data readout timing, scope and regulatory pathways for the continued development of enobosarm in patients with obesity, including the PLATEAU Phase 2b study;; the planned design, number of sites, timing, endpoints, patient population and patient size of such trial and whether the PLATEAU trial will successfully meet any of its primary or secondary endpoints; whether the results of the Phase 2b QUALITY study and the extension maintenance study of enobosarm, including weight loss, preservation of lean mass and physical function and loss of fat mass and the prevention of the regain of fat mass and total body weight loss, will be replicated to the same or any degree in the PLATEAU Phase 2b study or in any future Phase 3 studies; whether and when the PLATEAU Phase 2b study of enobosarm will produce an interim analysis and/or topline data; whether enobosarm in combination with a GLP-1 RA drug will provide a higher quality and/or greater quantity weight loss in patients and whether enobosarm will be the next generation combination therapy with GLP-1 receptor agonists for patients with obesity that makes weight reduction more tissue selective for loss of fat, preservation of lean mass, physical function, improved body composition and maintaining or increasing bone mineral density, and demonstrating favorable HbA1c and insulin resistance results, all while maintaining a favorable safety profile; whether patients treated with enobosarm in the PLATEAU Phase 2B study will break through the weight loss plateau and achieve clinically meaningful incremental weight reduction by preserving muscle mass and physical function whether enobosarm will enhance or achieve a higher quality weight loss or the preservation of muscle in, or meet any unmet need for, obesity patients, including whether it will provide important insights into quality weight loss therapy and the design of a Phase 3 clinical development program; and whether the Company will be successful in its transformation into a late stage biopharmaceutical company focused on obesity and inflammatory disease. The words "anticipate," "believe," "could," "expect," "intend," "may," "opportunity," "plan," "predict," "potential," "estimate," "should," "will," "would" and similar expressions are intended to identify forward-looking statements, although not all forward-looking statements contain these identifying words. Any forward-looking statements in this press release are based upon current plans and strategies of the Company and reflect the Company's current assessment of the risks and uncertainties related to its business and are made as of the date of this press release. The Company assumes no obligation to update any forward-looking statements contained in this press release because of new information or future events, developments, or circumstances. Such forward-looking statements are subject to known and unknown risks, uncertainties and assumptions, and if any such risks or uncertainties materialize or if any of the assumptions prove incorrect, our actual results could differ materially from those expressed or implied by such statements. Factors that may cause actual results to differ materially from those contemplated by such forward-looking statements include, but are not limited to: the development of the Company’s product portfolio and the results of clinical studies, including any interim or topline analysis, possibly being unsuccessful or insufficient to meet applicable regulatory standards or warrant continued development; although the Company has sought and received feedback from the FDA on the designs of its clinical trials and intends to continue to do so, the FDA may ultimately disagree that the Company’s clinical trials support approval; the Company’s ability to reach agreement with FDA on study design requirements for the Company’s planned clinical studies, including for the Phase 2b program for enobosarm as a weight loss or body composition drug and the number of future Phase 3 studies to be required and the cost thereof; potential delays in the timing of and results from clinical trials and studies, including as a result of an inability to enroll sufficient numbers of patients in clinical studies or an inability to enroll patients in accordance with planned schedules; the ability to fund planned clinical development as well as other operations of the Company; the Company plans to prioritize the use of its current internal cash to the development of enobosarm, with a primary near-term focus on funding its PLATEAU Phase 2b clinical trial, and as a result advancement of sabizabulin as a treatment for slowing progression of or promoting regression of atherosclerosis disease will depend upon the Company securing additional funding; whether the Company will be able to partner with another company in the development of enobosarm or sabizabulin; the timing of any submission to the FDA or any other regulatory authority and any determinations made by the FDA or any other regulatory authority; the potential for disruptions at the FDA or other government agencies to negatively affect our business, including as a result of a future shutdown of the U.S. government; any products of the Company, if approved, possibly not being commercially successful; the risk that the Supply Agreement with Novo Nordisk could be terminated prior to the completion of the Company’s PLATEAU Phase 2b clinical trial, including pursuant to a provision that permits Novo Nordisk to terminate for convenience upon 60 days’ prior notice; the ability of the Company to obtain sufficient financing, including any partnership or collaboration agreements, on acceptable terms when needed to fund development and operations and to enable us to continue as a going concern; the effect of the SEC’s “baby shelf” rules on the Company’s ability to raise sufficient capital when needed; demand for, market acceptance of, and competition against any of the Company’s products or product candidates; new or existing competitors with greater resources and capabilities and new competitive product approvals and/or introductions; changes in regulatory practices or policies or government-driven healthcare reform efforts, including pricing pressures and insurance coverage and reimbursement changes; whether the pending methods of use patent application meets the requirements of patentability and whether the pending patent application, if and when issued, and the issued patents will provide coverage and protection for the product’s formulation, methods of use and/or treatment regimens; the Company’s ability to obtain, protect and enforce its data, intellectual property and other proprietary rights; costs and other effects of litigation, including regulatory challenges, product liability claims, intellectual property claims and challenges, securities litigation and litigation with the purchaser of the Company’s FC2 business; the Company’s ability to identify, successfully negotiate and complete suitable acquisitions or other strategic initiatives; the Company’s ability to successfully integrate acquired businesses, technologies or products; and other risks detailed from time to time in the Company’s press releases, shareholder communications and Securities and Exchange Commission filings, including the Company's Form 10-K for the year ended September 30, 2025, and subsequent quarterly reports on Form 10-Q. These documents are available on the “SEC Filings” section of our website at ezstandalone.cmd.push(function () { ezstandalone.showAds(132); }); *Wegovy® is a registered trademark of Novo Nordisk A/S. Investor and Media Contact: Samuel Fisch Executive Director, Investor Relations and Corporate Communications Email: veruinvestor@verupharma.com

临床2期

2026-08-22

·汇聚南药

中国药科大学张蕾、张美云：分子网络在中药成分鉴定中的应用进展

分子网络在中药成分鉴定中的应用进展 PPS 张文娇 1,2, 张美云 1*, 张蕾 1,2** (1. 中国药科大学附属江宁中医院，江苏南京 211198;2. 中国药科大学代谢组学中心，江苏南京 211198) 张蕾中国药科大学教授、博士研究生导师。国家高层次人才计划青年项目入选者，中国药理学会心血管药理青年委员会副主任委员。先后主持国家自然科学基金青年项目、面上项目，科技部重点研发计划子课题，江苏省优秀青年基金等多项国家级、省部级科研项目。研究工作聚焦糖基化修饰在心肾疾病发生发展中的调控机制及药物干预，成果发表于Circulation、Eur Heart J、J Clin Invest、J Am Soc Nephrol等期刊。团队研究成果《心血管病新靶标NEU1的发现与药物开发》荣获2025年度教育部自然科学一等奖；科技赋能驱动御芝林产品升级，实现科研成果转化，相关产业化成果获2024年度中国产学研合作创新成果奖三等奖。张美云中国药科大学附属江宁中医院主任中医师，第七批南京市名中医。江苏省中医药学会脾胃病专业委员会第八届常务委员，学会第十、十一届理事会理事。2025年度江苏省Ⅲ类中医重点专科、2017年 “十二五”南京市中医重点专科脾胃病科学科带头人。擅长中西医结合诊疗消化性溃疡、溃疡性结肠炎、胰腺炎、胆石症、胆囊炎、慢性胃炎、肠易激综合征、药物性肝损伤、肝硬化腹水等消化系统疾病；擅长使用中医中药内服、外敷、灌肠等中医特色治疗手段；熟练开展胃镜、肠镜检查及内镜下介入治疗。先后于国家级、省市级医学期刊发表或学术会议交流专业论文10余篇；近5年主持、指导区市级及以上科研课题4项；以第一主编编撰《实用中医诊断与治疗》，第三主编编撰《现代内科常见病诊断与治疗》。 [摘要] 传统中药是中华民族传承千年的瑰宝，其 “多成分､多靶点” 的特点导致其药效物质基础研究存在不足｡分子网络可通过算法将结构相似的一类化合物连接形成网络图｡近年来，研究人员已将分子网络应用于中药药效物质基础研究，用于表征中药及其复方的化学成分｡综述分子网络在中药及其复方成分表征中的研究现状，以期为未来中药药效物质基础研究提供理论依据和研究方向｡天然产物是药物研发的重要源泉｡中药作为庞大的天然化合物资源库，如今在全球范围内获得广泛认可并得到大量应用｡然而，中药多成分､多靶点的特性，使其在化学成分表征上面临挑战：传统的分离鉴定方法难以全面解析中药复杂体系｡近年来，随着质谱技术的飞速发展，分子网络作为一种新兴的数据挖掘和可视化工具，为中药成分鉴定提供了新的思路和方法 [1]｡与传统靶向分析方法相比，分子网络具有以下优势: 1) 高通量｡可实现复杂体系中化合物的快速分类和鉴定，提高鉴定效率｡ 2) 非靶向｡无需预先设定目标化合物，可发现新化合物｡ 3) 可视化｡通过网络图直观展示化合物间的关系，便于数据解读｡ 1 分子网络的概念分子网络是一种将化合物间相互关系可视化的分析方法 [2]｡该方法利用算法解析不同化合物质谱碎片信息，通过计算质谱碎片间的相似性，评估化合物之间的结构相似性、功能相似性等，进而将化合物之间的关系以网络图形式呈现｡ 2 分子网络的类型 2.1 经典的基于 MS/MS 的分子网络经典的基于 MS/MS 的分子网络 (Classical Molecular Networking,CLMN) 于 2012 年首次报道 [2]｡2013 年，全球天然产物社会分子网络 (Global Natural Products Social Molecular Networking, GNPS) 平台 (http://gnps.ucsd.edu) 正式上线并对外开放 [3]｡GNPS 是面向质谱数据的知识捕获和分析平台，可辅助科学家通过二级质谱 (MS/MS) 数据注释分子家族｡目前，分子网络已被成功用于新天然产物的鉴定，有效推动了复杂混合物的化学成分解析｡其原理和步骤如下 [4]: 1) 样品准备｡从生物样品或化学混合物中提取待分析的化合物，通常需经过纯化和浓缩步骤｡ 2) 质谱分析｡对样品进行质谱分析，获得混合物的二级质谱数据｡ 3) 数据处理｡使用质谱数据转换软件 (如 MSConvert,https://proteowizard.sourceforge.io/) 将原始 MS/MS 数据标准化，转换为 mzML､mzXML 等格式后，上传至 GNPS 平台｡ 4) 相似性评估｡此步骤由 GNPS 平台完成｡采用 Cosine 相似度评估化合物 MS/MS 谱图之间的相似性｡计算原理如下：将每个质谱峰表示为一个向量，向量的每个维度对应一个 (m/z) 值，值为该 (m/z) 的强度；计算时需确保 2 个质谱的 (m/z) 值对齐，未出现的(m/z) 值强度设为 0。计算得到的 Cosine 相似度值范围为 0 ~ 1, 值等于 1 表示谱图完全相同，值等于 0 表示谱图完全不同｡计算公式如下: 5) 构建分子网络｡根据相似性评估结果构建分子网络，网络中的节点代表不同化合物，边代表化合物之间的相似度，相似性高的化合物通过边相互连接，此步骤同样由 GNPS 平台完成｡ 6) 可视化与分析｡采用网络可视化工具 (如 Cytoscape,https://cytoscape.org/) 呈现分子网络，该步骤可帮助研究者识别关键化合物､潜在新活性成分及化合物间的相互作用网络｡ 2.2 基于特征的分子网络尽管经典 CLMN 可高效处理大规模 MS/MS 数据集，但其 MS 聚类算法存在局限性，无法实现位置异构体､立体异构体的区分及相对定量｡为解决这一问题，Dorrestein 团队 [5] 将比较代谢组学与分子网络相结合，开发了基于特征的分子网络 (Feature‑Based Molecular Networking,FBMN)｡该方法整合同位素分布､保留时间及离子迁移率光谱等信息，可更精确地表征化合物｡相较于 CLMN,FBMN 的工作流有 2 个主要不同的步骤：其一为特征检测与对齐，获得的串联质谱数据需使用数据前处理软件 (如 MZmine,https://mzmine.github.io/;OpenMS, https://openms.de/; XCMS, https://xcmsonline.scripps.edu/; MS‑Dial, https://systemsomicslab.github.io/en;Progenesis QI,https://www.waters.com/ 等)[5] 进行检测､分组､峰高与峰面积对齐，进而实现相对定量；其二为特征列表上传与网络构建，将导出的特征列表文件 (.csv, 特征量化表) 和 MS/MS 光谱摘要文件 (.mgf 格式) 上传至 GNPS 平台，采用特征网络工作流进行分析，生成 FBMN｡该方法不仅提升了分子网络在化合物鉴定中的分辨率，还为代谢组学研究提供了更丰富和准确的信息｡ 2.3 基于分子网络的衍生工具 2018 年，Dorrestein 团队 [6] 结合化学计量学和分子网络，提出了基于生物活性的分子网络 (Bioactivity‑Based Molecular Networking,BMN), 旨在靶向分离并鉴定具有生物活性的化合物｡化合物在质谱行为中常出现 [M+Na]+等加和离子，此类加和离子通常无法在分子网络中连接，限制了分子网络在复杂样本中的应用｡为解决该问题，该团队于 2021 年将 MS1 离子身份网络层整合到 FBMN 中，创建了离子身份分子网络 (Ion Identity Molecular Networking,IIMN)[7], 实现了不同加合离子的整合分析，提升了数据解析的广度与准确性｡同年，He 等 [8] 开发了基于构建块的分子网络 (Building Blocks‑based Molecular Network,BBMN), 该方法通过对目标化合物质谱数据基于脱水､中性丢失碎片等特征碎片进行过滤，有效减少干扰信号，显著缩短分析时间｡除高效利用 MS/MS 数据集外，针对光谱注释的算法也在不断发展｡例如，In Silico MS/MS DataBase (ISDB) 可通过计算模拟 MS/MS 数据进行比对[9];Network Annotation Propagation (NAP) 利用注释传播策略推断未知化合物结构 [10],MS/MS Latent Dirichlet Allocation (MS2LDA)[11] 基于潜在狄利克雷分配模型提取片段特征；SIRIUS 则是用于分子式推断､未知化合物分类的解谱工具 [12]｡ Dorrestein 团队结合分子网络､MS2LDA､计算机注释工具 (如 NAP 等) 及 ClassyFire [13], 于 2019 年开发了 MolNetEnhancer [14], 实现了对代谢组学数据的多层次综合分析，提升了代谢物解析的全面性和系统性｡2021 年，Huber 等 [15] 提出了一种新型光谱相似性分数 ——Spec2Vec, 对于 2 个光谱 S1 和 S2, 分别提取其碎片峰并以向量表示，计算 2 个光谱中共同碎片的向量相似性，结合强度信息进行加权求和，最终通过归一化得到 Spec2Vec 相似性分数｡Spec2Vec 不依赖于每个片段的二进制评估 (匹配 / 不匹配), 而是考虑片段之间的关联关系，相比 Cosine 分数更具优势｡ 3 分子网络在中药成分鉴定中的应用中药药效物质基础是指发挥疗效的关键化学成分，探究中药药效物质基础是中药科学化和现代化的重要环节，也是诠释中药作用机制的关键 [16]｡分子网络技术因具有操作简便､分析快速且准确性较高的特点，已在中药单味药和复方制剂的成分表征中得到广泛应用｡ 3.1 分子网络在单味中药成分鉴定中的应用尽管传统中药多以复方形式应用，但明确单味药的药效物质基础是研究复方药效和作用机制的重要前提｡Kong 等 [17] 提出了一种整合 FBMN､数据库检索､ MS2LDA､NAP 和 SIRIUS 等工具的系统策略，用于表征传统中药蓝布正的化学成分；采用这一方法，自蓝布正中检出鞣花酸､芦丁､绿原酸等 280 种化合物，其中 19 种化合物经标准品对照验证｡此外，多项围绕单味中药化学成分表征的研究均取得显著进展，具体成果列于表 1｡这些研究充分展现了分子网络技术在复杂天然产物样本分析中的显著优势，为揭示单味中药药效物质基础提供了有力支撑｡中药通常选取药用植物的特定部位入药，如根､茎､叶､花､果实､种子等，这些部位被称为药用部位，而非药用部位常被忽视，实则是一种潜在资源 [28]｡因此，探究非药用部位的化学成分，已成为中药资源开发利用的重要方向之一｡以鸦胆子为例，中医常用其干燥成熟果实入药 [29],Yousof 等 [30] 采用 FBMN 联合 SIRIUS 分析鸦胆子叶､根､果实和茎皮 4 个部位的提取物，发现根和茎皮中富含色氨酸衍生生物碱，根中 canthin‑6‑one 生物碱含量较高，简单吲哚生物碱在茎皮中含量更高，夫西地酸三萜类在叶中含量较高｡此外，其他关于非药用部位成分的研究也不断涌现，具体见表 2｡这些研究结果表明，中药非药用部位含有丰富的化学成分，具有开发新药和功能性成分的巨大潜力｡中药所含化学成分受产地､批次､品种､采收时间等多种因素的影响，不同环境和栽培条件可能导致中药活性成分含量存在差异，进而对其药效产生重要影响｡以柴胡为例，Qin 等 [34] 采用 FBMN 分析 8 个不同产地的柴胡，注释出 16 种皂苷类化合物，并揭示产地纬度变化对有效成分含量的显著影响：随着纬度升高，关键皂苷类化合物含量明显上升｡此外，其他关于不同因素对中药化学成分影响的研究也不断增多，具体成果汇总于表 3｡这些研究彰显了分子网络在解析中药化学成分地域差异及中药材质量控制方面的应用价值｡中药炮制是依据中医药理论､药材自身性质及中医临床用药需求，对中药材进行加工处理，以达到减毒､增效､缓性等目的 [42], 炮制品和原品往往具有不同的临床疗效｡基于此，Li 等 [43] 采用 CLMN 对生麻黄和蜜麻黄的提取物进行分析，鉴定出 92 种化合物，发现蜜制后麻黄中生物碱含量显著下降；Xiong 等 [44] 采用 CLMN 对百部和蜜制百部进行分析，分别鉴定出 56 种和 61 种化合物，发现百部蜜制后生物碱含量减少，羧酸衍生物含量增加；Xiang 等 [45] 采用 CLMN 结合自建数据库，对乌头及其炮制品 (黑顺片､炮附片) 进行分析，鉴定出 310 种二萜类生物碱，其中 109 个为潜在新生物碱，并筛选出 42 种差异化合物｡这些研究充分展现了分子网络在中药炮制前后化合物解析中的应用潜力｡ 3.2 分子网络在中药复方成分鉴定中的应用近年来，越来越多的研究采用分子网络技术系统解析中药复方的复杂化学成分｡Xue 等 [46] 采用 CLMN 对二冬汤成分进行表征，鉴定出 113 个化合物，包括类黄酮 O‑糖苷､类黄酮 C‑糖苷､甾体皂苷､三萜皂苷等；Peng 等 [47] 采用 CLMN 结合自建数据库表征达原饮汤，鉴定出 216 个成分，涵盖类黄酮､生物碱､三萜､甾体皂苷､苯丙烷类化合物等；Lv 等 [48] 采用 CLMN 结合自建数据库分析当归补血汤，鉴定出 207 种化合物，包括类黄酮､皂苷､苯丙烷类､氨基酸等；Kuang 等 [49] 采用 FBMN 结合标准品，对补肾活血方进行分析，鉴定出 165 种化合物，包括黄酮类､人参皂苷､环烯醚萜类等；Yang 等 [50] 采用 CLMN 分析防己黄芪汤，共鉴定出 165 个化合物；He 等 [51] 采用 CLMN､NAP 和聚类分析技术，对复方逍遥散进行深入分析，共鉴定出 302 种化学成分，涵盖 9 种结构类型｡这些研究充分展现了分子网络技术在解析中药复方复杂化学成分方面的应用潜力，为中药复方现代化研究和化学成分鉴定提供了技术支撑和研究思路｡ 4 结语与展望基于 MS/MS 的分子网络为中药成分鉴定提供了新的视角和方法，凭借其高效性和准确性，该技术在中药新药开发和老药新用等领域展现出广阔的应用前景｡BMN 可将化学成分与药效直接关联，为中药药效评价提供新的策略，并有助于快速筛选潜在活性成分｡尽管分子网络技术在中药研究中已取得一定成果，目前仍存在较大研究空白，尤其在中药复方复杂成分解析领域更为突出｡未来研究应着重以下几个方向: 1) 优化技术方法｡结合 CLMN､FBMN､ BBMN 等多层次分子网络分析及多种算法工具，如解谱工具 SIRIUS 目前应用较少，但功能完善，可结合 ClassyFire 算法完成化合物分类､分子式预测，并整合 GNPS 数据库､HMDB 数据库､Pubchem 数据库等多个质谱数据库；相似度算法方面，目前以 Cosine 相似度应用为主，Spec2Vec 分数虽应用较少，却比 Cosine 相似度更具优势，两者结合可进一步提高化合物鉴定的覆盖率和精准度｡ 2) 拓展数据资源｡构建并整合内容更完备的中药自建数据库和开源数据库，提高化合物注释的覆盖度和可信度｡ 3) 深入复方研究｡针对中药复方的复杂性，探索更多适用于复方成分解析的分子网络策略，开发可揭示复方药理机制的新方法｡总之，分子网络技术的发展为中药化学成分研究开辟了新路径｡随着该领域的不断创新和探索，未来有望在中药现代化､药效物质基础解析及新药研发中发挥更重要的作用｡参考文献： [1] 程桃芳，金慧子，刘昌孝，等. 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J Chromatogr A, 2024, 1715: 464613. 本文引文格式：张文娇,张美云,张蕾.分子网络在中药成分鉴定中的应用进展[J].药学进展,2026,50(5):437-442. 信息来源：药学进展往期推荐 ! 免责声明 “汇聚南药”公众号所转载文章来源于其他公众号平台，主要目的在于分享行业相关知识，传递当前最新资讯。图片、文章版权均属于原作者所有，如有侵权，请在留言栏及时告知，我们会在24小时内删除相关信息。本平台不对转载文章的观点负责，文章所包含内容的准确性、可靠性或完整性提供任何明示暗示的保证。喜欢的点个“看一看”和"喜欢"吧不然微信推送规则改变，有可能每天都会错过我们哦~

2026-08-19

·药学进展

独家原创 | 分子网络在中药成分鉴定中的应用进展

“ 点击蓝字关注我们分子网络在中药成分鉴定中的应用进展 PPS 张文娇 1,2, 张美云 1*, 张蕾 1,2** (1. 中国药科大学附属江宁中医院，江苏南京 211198;2. 中国药科大学代谢组学中心，江苏南京 211198) 张蕾中国药科大学教授、博士研究生导师。国家高层次人才计划青年项目入选者，中国药理学会心血管药理青年委员会副主任委员。先后主持国家自然科学基金青年项目、面上项目，科技部重点研发计划子课题，江苏省优秀青年基金等多项国家级、省部级科研项目。研究工作聚焦糖基化修饰在心肾疾病发生发展中的调控机制及药物干预，成果发表于Circulation、Eur Heart J、J Clin Invest、J Am Soc Nephrol等期刊。团队研究成果《心血管病新靶标NEU1的发现与药物开发》荣获2025年度教育部自然科学一等奖；科技赋能驱动御芝林产品升级，实现科研成果转化，相关产业化成果获2024年度中国产学研合作创新成果奖三等奖。张美云中国药科大学附属江宁中医院主任中医师，第七批南京市名中医。江苏省中医药学会脾胃病专业委员会第八届常务委员，学会第十、十一届理事会理事。2025年度江苏省Ⅲ类中医重点专科、2017年 “十二五”南京市中医重点专科脾胃病科学科带头人。擅长中西医结合诊疗消化性溃疡、溃疡性结肠炎、胰腺炎、胆石症、胆囊炎、慢性胃炎、肠易激综合征、药物性肝损伤、肝硬化腹水等消化系统疾病；擅长使用中医中药内服、外敷、灌肠等中医特色治疗手段；熟练开展胃镜、肠镜检查及内镜下介入治疗。先后于国家级、省市级医学期刊发表或学术会议交流专业论文10余篇；近5年主持、指导区市级及以上科研课题4项；以第一主编编撰《实用中医诊断与治疗》，第三主编编撰《现代内科常见病诊断与治疗》。 [摘要] 传统中药是中华民族传承千年的瑰宝，其 “多成分､多靶点” 的特点导致其药效物质基础研究存在不足｡分子网络可通过算法将结构相似的一类化合物连接形成网络图｡近年来，研究人员已将分子网络应用于中药药效物质基础研究，用于表征中药及其复方的化学成分｡综述分子网络在中药及其复方成分表征中的研究现状，以期为未来中药药效物质基础研究提供理论依据和研究方向｡天然产物是药物研发的重要源泉｡中药作为庞大的天然化合物资源库，如今在全球范围内获得广泛认可并得到大量应用｡然而，中药多成分､多靶点的特性，使其在化学成分表征上面临挑战：传统的分离鉴定方法难以全面解析中药复杂体系｡近年来，随着质谱技术的飞速发展，分子网络作为一种新兴的数据挖掘和可视化工具，为中药成分鉴定提供了新的思路和方法 [1]｡与传统靶向分析方法相比，分子网络具有以下优势: 1) 高通量｡可实现复杂体系中化合物的快速分类和鉴定，提高鉴定效率｡ 2) 非靶向｡无需预先设定目标化合物，可发现新化合物｡ 3) 可视化｡通过网络图直观展示化合物间的关系，便于数据解读｡ 1 分子网络的概念分子网络是一种将化合物间相互关系可视化的分析方法 [2]｡该方法利用算法解析不同化合物质谱碎片信息，通过计算质谱碎片间的相似性，评估化合物之间的结构相似性、功能相似性等，进而将化合物之间的关系以网络图形式呈现｡ 2 分子网络的类型 2.1 经典的基于 MS/MS 的分子网络经典的基于 MS/MS 的分子网络 (Classical Molecular Networking,CLMN) 于 2012 年首次报道 [2]｡2013 年，全球天然产物社会分子网络 (Global Natural Products Social Molecular Networking, GNPS) 平台 (http://gnps.ucsd.edu) 正式上线并对外开放 [3]｡GNPS 是面向质谱数据的知识捕获和分析平台，可辅助科学家通过二级质谱 (MS/MS) 数据注释分子家族｡目前，分子网络已被成功用于新天然产物的鉴定，有效推动了复杂混合物的化学成分解析｡其原理和步骤如下 [4]: 1) 样品准备｡从生物样品或化学混合物中提取待分析的化合物，通常需经过纯化和浓缩步骤｡ 2) 质谱分析｡对样品进行质谱分析，获得混合物的二级质谱数据｡ 3) 数据处理｡使用质谱数据转换软件 (如 MSConvert,https://proteowizard.sourceforge.io/) 将原始 MS/MS 数据标准化，转换为 mzML､mzXML 等格式后，上传至 GNPS 平台｡ 4) 相似性评估｡此步骤由 GNPS 平台完成｡采用 Cosine 相似度评估化合物 MS/MS 谱图之间的相似性｡计算原理如下：将每个质谱峰表示为一个向量，向量的每个维度对应一个 (m/z) 值，值为该 (m/z) 的强度；计算时需确保 2 个质谱的 (m/z) 值对齐，未出现的(m/z) 值强度设为 0。计算得到的 Cosine 相似度值范围为 0 ~ 1, 值等于 1 表示谱图完全相同，值等于 0 表示谱图完全不同｡计算公式如下: 5) 构建分子网络｡根据相似性评估结果构建分子网络，网络中的节点代表不同化合物，边代表化合物之间的相似度，相似性高的化合物通过边相互连接，此步骤同样由 GNPS 平台完成｡ 6) 可视化与分析｡采用网络可视化工具 (如 Cytoscape,https://cytoscape.org/) 呈现分子网络，该步骤可帮助研究者识别关键化合物､潜在新活性成分及化合物间的相互作用网络｡ 2.2 基于特征的分子网络尽管经典 CLMN 可高效处理大规模 MS/MS 数据集，但其 MS 聚类算法存在局限性，无法实现位置异构体､立体异构体的区分及相对定量｡为解决这一问题，Dorrestein 团队 [5] 将比较代谢组学与分子网络相结合，开发了基于特征的分子网络 (Feature‑Based Molecular Networking,FBMN)｡该方法整合同位素分布､保留时间及离子迁移率光谱等信息，可更精确地表征化合物｡相较于 CLMN,FBMN 的工作流有 2 个主要不同的步骤：其一为特征检测与对齐，获得的串联质谱数据需使用数据前处理软件 (如 MZmine,https://mzmine.github.io/;OpenMS, https://openms.de/; XCMS, https://xcmsonline.scripps.edu/; MS‑Dial, https://systemsomicslab.github.io/en;Progenesis QI,https://www.waters.com/ 等)[5] 进行检测､分组､峰高与峰面积对齐，进而实现相对定量；其二为特征列表上传与网络构建，将导出的特征列表文件 (.csv, 特征量化表) 和 MS/MS 光谱摘要文件 (.mgf 格式) 上传至 GNPS 平台，采用特征网络工作流进行分析，生成 FBMN｡该方法不仅提升了分子网络在化合物鉴定中的分辨率，还为代谢组学研究提供了更丰富和准确的信息｡ 2.3 基于分子网络的衍生工具 2018 年，Dorrestein 团队 [6] 结合化学计量学和分子网络，提出了基于生物活性的分子网络 (Bioactivity‑Based Molecular Networking,BMN), 旨在靶向分离并鉴定具有生物活性的化合物｡化合物在质谱行为中常出现 [M+Na]+等加和离子，此类加和离子通常无法在分子网络中连接，限制了分子网络在复杂样本中的应用｡为解决该问题，该团队于 2021 年将 MS1 离子身份网络层整合到 FBMN 中，创建了离子身份分子网络 (Ion Identity Molecular Networking,IIMN)[7], 实现了不同加合离子的整合分析，提升了数据解析的广度与准确性｡同年，He 等 [8] 开发了基于构建块的分子网络 (Building Blocks‑based Molecular Network,BBMN), 该方法通过对目标化合物质谱数据基于脱水､中性丢失碎片等特征碎片进行过滤，有效减少干扰信号，显著缩短分析时间｡除高效利用 MS/MS 数据集外，针对光谱注释的算法也在不断发展｡例如，In Silico MS/MS DataBase (ISDB) 可通过计算模拟 MS/MS 数据进行比对[9];Network Annotation Propagation (NAP) 利用注释传播策略推断未知化合物结构 [10],MS/MS Latent Dirichlet Allocation (MS2LDA)[11] 基于潜在狄利克雷分配模型提取片段特征；SIRIUS 则是用于分子式推断､未知化合物分类的解谱工具 [12]｡ Dorrestein 团队结合分子网络､MS2LDA､计算机注释工具 (如 NAP 等) 及 ClassyFire [13], 于 2019 年开发了 MolNetEnhancer [14], 实现了对代谢组学数据的多层次综合分析，提升了代谢物解析的全面性和系统性｡2021 年，Huber 等 [15] 提出了一种新型光谱相似性分数 ——Spec2Vec, 对于 2 个光谱 S1 和 S2, 分别提取其碎片峰并以向量表示，计算 2 个光谱中共同碎片的向量相似性，结合强度信息进行加权求和，最终通过归一化得到 Spec2Vec 相似性分数｡Spec2Vec 不依赖于每个片段的二进制评估 (匹配 / 不匹配), 而是考虑片段之间的关联关系，相比 Cosine 分数更具优势｡ 3 分子网络在中药成分鉴定中的应用中药药效物质基础是指发挥疗效的关键化学成分，探究中药药效物质基础是中药科学化和现代化的重要环节，也是诠释中药作用机制的关键 [16]｡分子网络技术因具有操作简便､分析快速且准确性较高的特点，已在中药单味药和复方制剂的成分表征中得到广泛应用｡ 3.1 分子网络在单味中药成分鉴定中的应用尽管传统中药多以复方形式应用，但明确单味药的药效物质基础是研究复方药效和作用机制的重要前提｡Kong 等 [17] 提出了一种整合 FBMN､数据库检索､ MS2LDA､NAP 和 SIRIUS 等工具的系统策略，用于表征传统中药蓝布正的化学成分；采用这一方法，自蓝布正中检出鞣花酸､芦丁､绿原酸等 280 种化合物，其中 19 种化合物经标准品对照验证｡此外，多项围绕单味中药化学成分表征的研究均取得显著进展，具体成果列于表 1｡这些研究充分展现了分子网络技术在复杂天然产物样本分析中的显著优势，为揭示单味中药药效物质基础提供了有力支撑｡中药通常选取药用植物的特定部位入药，如根､茎､叶､花､果实､种子等，这些部位被称为药用部位，而非药用部位常被忽视，实则是一种潜在资源 [28]｡因此，探究非药用部位的化学成分，已成为中药资源开发利用的重要方向之一｡以鸦胆子为例，中医常用其干燥成熟果实入药 [29],Yousof 等 [30] 采用 FBMN 联合 SIRIUS 分析鸦胆子叶､根､果实和茎皮 4 个部位的提取物，发现根和茎皮中富含色氨酸衍生生物碱，根中 canthin‑6‑one 生物碱含量较高，简单吲哚生物碱在茎皮中含量更高，夫西地酸三萜类在叶中含量较高｡此外，其他关于非药用部位成分的研究也不断涌现，具体见表 2｡这些研究结果表明，中药非药用部位含有丰富的化学成分，具有开发新药和功能性成分的巨大潜力｡中药所含化学成分受产地､批次､品种､采收时间等多种因素的影响，不同环境和栽培条件可能导致中药活性成分含量存在差异，进而对其药效产生重要影响｡以柴胡为例，Qin 等 [34] 采用 FBMN 分析 8 个不同产地的柴胡，注释出 16 种皂苷类化合物，并揭示产地纬度变化对有效成分含量的显著影响：随着纬度升高，关键皂苷类化合物含量明显上升｡此外，其他关于不同因素对中药化学成分影响的研究也不断增多，具体成果汇总于表 3｡这些研究彰显了分子网络在解析中药化学成分地域差异及中药材质量控制方面的应用价值｡中药炮制是依据中医药理论､药材自身性质及中医临床用药需求，对中药材进行加工处理，以达到减毒､增效､缓性等目的 [42], 炮制品和原品往往具有不同的临床疗效｡基于此，Li 等 [43] 采用 CLMN 对生麻黄和蜜麻黄的提取物进行分析，鉴定出 92 种化合物，发现蜜制后麻黄中生物碱含量显著下降；Xiong 等 [44] 采用 CLMN 对百部和蜜制百部进行分析，分别鉴定出 56 种和 61 种化合物，发现百部蜜制后生物碱含量减少，羧酸衍生物含量增加；Xiang 等 [45] 采用 CLMN 结合自建数据库，对乌头及其炮制品 (黑顺片､炮附片) 进行分析，鉴定出 310 种二萜类生物碱，其中 109 个为潜在新生物碱，并筛选出 42 种差异化合物｡这些研究充分展现了分子网络在中药炮制前后化合物解析中的应用潜力｡ 3.2 分子网络在中药复方成分鉴定中的应用近年来，越来越多的研究采用分子网络技术系统解析中药复方的复杂化学成分｡Xue 等 [46] 采用 CLMN 对二冬汤成分进行表征，鉴定出 113 个化合物，包括类黄酮 O‑糖苷､类黄酮 C‑糖苷､甾体皂苷､三萜皂苷等；Peng 等 [47] 采用 CLMN 结合自建数据库表征达原饮汤，鉴定出 216 个成分，涵盖类黄酮､生物碱､三萜､甾体皂苷､苯丙烷类化合物等；Lv 等 [48] 采用 CLMN 结合自建数据库分析当归补血汤，鉴定出 207 种化合物，包括类黄酮､皂苷､苯丙烷类､氨基酸等；Kuang 等 [49] 采用 FBMN 结合标准品，对补肾活血方进行分析，鉴定出 165 种化合物，包括黄酮类､人参皂苷､环烯醚萜类等；Yang 等 [50] 采用 CLMN 分析防己黄芪汤，共鉴定出 165 个化合物；He 等 [51] 采用 CLMN､NAP 和聚类分析技术，对复方逍遥散进行深入分析，共鉴定出 302 种化学成分，涵盖 9 种结构类型｡这些研究充分展现了分子网络技术在解析中药复方复杂化学成分方面的应用潜力，为中药复方现代化研究和化学成分鉴定提供了技术支撑和研究思路｡ 4 结语与展望基于 MS/MS 的分子网络为中药成分鉴定提供了新的视角和方法，凭借其高效性和准确性，该技术在中药新药开发和老药新用等领域展现出广阔的应用前景｡BMN 可将化学成分与药效直接关联，为中药药效评价提供新的策略，并有助于快速筛选潜在活性成分｡尽管分子网络技术在中药研究中已取得一定成果，目前仍存在较大研究空白，尤其在中药复方复杂成分解析领域更为突出｡未来研究应着重以下几个方向: 1) 优化技术方法｡结合 CLMN､FBMN､ BBMN 等多层次分子网络分析及多种算法工具，如解谱工具 SIRIUS 目前应用较少，但功能完善，可结合 ClassyFire 算法完成化合物分类､分子式预测，并整合 GNPS 数据库､HMDB 数据库､Pubchem 数据库等多个质谱数据库；相似度算法方面，目前以 Cosine 相似度应用为主，Spec2Vec 分数虽应用较少，却比 Cosine 相似度更具优势，两者结合可进一步提高化合物鉴定的覆盖率和精准度｡ 2) 拓展数据资源｡构建并整合内容更完备的中药自建数据库和开源数据库，提高化合物注释的覆盖度和可信度｡ 3) 深入复方研究｡针对中药复方的复杂性，探索更多适用于复方成分解析的分子网络策略，开发可揭示复方药理机制的新方法｡总之，分子网络技术的发展为中药化学成分研究开辟了新路径｡随着该领域的不断创新和探索，未来有望在中药现代化､药效物质基础解析及新药研发中发挥更重要的作用｡参考文献： [1] 程桃芳，金慧子，刘昌孝，等. 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J Chromatogr A, 2024, 1715: 464613. 本文引文格式：张文娇,张美云,张蕾.分子网络在中药成分鉴定中的应用进展[J].药学进展,2026,50(5):437-442. 美编排版：金霆辉感谢您阅读《药学进展》微信平台原创好文，也欢迎各位读者转载、引用。本文选自《药学进展》2026年第5期。《药学进展》杂志由教育部主管、中国药科大学主办，中国科技核心期刊（中国科技论文统计源期刊）。刊物以反映药学科研领域的新方法、新成果、新进展、新趋势为宗旨，以综述、评述、行业发展报告为特色，以药学学科进展、技术进展、新药研发各环节技术信息为重点，是一本专注于医药科技前沿与产业动态的专业媒体。《药学进展》注重内容策划、加强组稿约稿、深度挖掘、分析药学信息资源、在药学学科进展、科研思路方法、靶点机制探讨、新药研发报告、临床用药分析、国际医药前沿等方面初具特色；特别是医药信息内容以科学前沿与国家战略需求相合，更加突出前瞻性、权威性、时效性、新颖性、系统性、实战性。根据最新统计数据，刊物篇均下载率连续三年蝉联我国医药期刊榜首，复合影响因子1.311，具有较高的影响力。《药学进展》编委会由国家重大专项化学药总师陈凯先院士担任主编，编委由新药研发技术链政府监管部门、高校科研院所、制药企业、临床医院、CRO、金融资本及知识产权相关机构近两百位极具影响力的专家组成。联系《药学进展》↓↓↓ 编辑部官网：pps.cpu.edu.cn；邮箱：yxjz@163.com；电话：025-83271227。欢迎投稿、订阅！往期推荐聚焦“第七届药学前沿学术论坛暨《药学进展》编委会会议” 聚力前沿赛道，共启学术新程：第七届药学前沿学术论坛在南京隆重启幕承学术匠心，启时代新章：《药学进展》第七届编委会、第三届青年编委会成立大会在宁召开聚焦“兴药为民·2023生物医药创新融合发展大会”“兴药为民·2023生物医药创新融合发展大会”盛大启幕！院士专家齐聚杭城，绘就生物医药前沿赛道新蓝图“兴药强刊”青年学者论坛暨《药学进展》第二届青年编委会议成功召开“兴药为民·2023生物医药创新融合发展大会”路演专场圆满收官！校企合作新旅程已启航我知道你在看哟

100 项与沙比沙布林相关的药物交易

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外链

KEGG	Wiki	ATC	Drug Bank
D12519 D12520	-	-	-

研发状态

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适应症	最高研发状态	国家/地区	公司	日期
新型冠状病毒感染	申请上市	加拿大	Veru, Inc.	2023-01-31
转移性去势抵抗性前列腺癌	临床3期	美国	Veru, Inc.	2021-06-24
HER2阳性转移性乳腺癌	临床2期	美国	Veru, Inc.	2023-03-15
转移性三阴性乳腺癌	临床2期	-	Veru, Inc.	2021-12-30
前列腺癌	临床2期	美国	Veru Healthcare, Inc.	-
埃博拉病毒性疾病	临床前	美国	Veru, Inc.	2023-04-20
马尔堡病毒病	临床前	美国	Veru, Inc.	2023-04-20
天花	临床前	美国	Veru, Inc.	2023-04-11
转移性乳腺癌	临床前	美国	The University of Tennessee Health Science Center	2018-04-18
宫颈癌	临床前	美国	The University of Tennessee Health Science Center	2018-04-18

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研究	分期	人群特征	评价人数	分组	结果	评价	发布日期


NCT04842747 (phase 3 \| VERU-111, CTgov)	临床3期	新型冠状病毒感染	204	VERU-111 (9mg of VERU-111 Oral Daily)	鬱壓範艱壓鹹鏇遞簾簾 = 餘鬱觸廠簾鑰窪夢鬱夢糧鏇糧艱繭遞鑰鬱構廠 (醖鏇鑰獵構築鏇鑰餘夢, 襯艱鬱製繭蓋壓醖簾構 ~ 鹽範簾淵糧鹽廠獵觸築) 更多	-	2023-04-18
NCT04842747 (phase 3 \| VERU-111, CTgov)	临床3期	新型冠状病毒感染	204	placebo (Placebo Capsule Once Daily)	鬱壓範艱壓鹹鏇遞簾簾 = 選鏇膚繭襯艱製廠築憲糧鏇糧艱繭遞鑰鬱構廠 (醖鏇鑰獵構築鏇鑰餘夢, 構蓋構願願餘蓋蓋艱遞 ~ 膚簾鑰餘蓋鑰壓築淵夢) 更多	-	2023-04-18
NCT04842747 (Literature) 人工标引	临床3期	新型冠状病毒感染	204	Sabizabulin	糧鹽糧鹹醖壓構製鏇觸(淵壓醖鹹範鬱鏇糧淵憲) = 廠艱鏇繭築顧壓淵願襯襯獵醖築繭積齋積壓鏇 (繭願遞壓蓋糧淵廠糧繭 )	积极	2022-07-06
NCT04842747 (Literature) 人工标引	临床3期	新型冠状病毒感染	204	Placebo	糧鹽糧鹹醖壓構製鏇觸(淵壓醖鹹範鬱鏇糧淵憲) = 齋廠製觸願構選鑰繭網襯獵醖築繭積齋積壓鏇 (繭願遞壓蓋糧淵廠糧繭 )	积极	2022-07-06
NCT03752099 (ASCO2022)	临床1/2期	转移性去势抵抗性前列腺癌	80	Sabizabulin	窪鹹繭糧顧衊顧鏇積憲(獵夢醖製壓餘鏇餘願廠) = 5.6% and 3.7%, respectively 願觸觸獵製艱積鏇夢蓋 (齋廠鹽夢築廠淵遞獵鬱 ) 更多	-	2022-06-02
NCT04844749 (VERACITY, ASCO_GU2022)	临床3期	转移性去势抵抗性前列腺癌	245	Sabizabulin 32mg/d oral	願築範鏇壓遞淵鹽簾範(選築壓蓋憲餘壓鹽醖憲) = 範積簾選鑰鏇鹽蓋餘艱廠廠構艱範蓋糧積夢築 (願願鑰餘糧簾網衊糧憲 )	积极	2022-02-16
NCT03752099 (ASCO_GU2022)	临床1/2期	转移性去势抵抗性前列腺癌	80	Sabizabulin	夢淵窪積襯觸鑰齋廠膚(窪構繭膚齋餘鹹獵廠鑰) = no clinically relevant neurotoxicity 積壓醖蓋構觸繭繭蓋構 (築衊餘築築夢獵鏇製鹹 ) 更多	积极	2022-02-16
NCT04388826 (CTgov)	临床2期	新型冠状病毒感染	39	Veru-111 (Veru-111 18 mg)	淵鬱顧鏇壓醖願廠鹹膚 = 積膚淵構淵糧膚願夢構繭觸窪廠遞顧齋糧夢簾 (範鏇糧構鏇廠壓繭製製, 積淵壓鏇夢繭網齋憲蓋 ~ 淵餘範願衊觸構遞衊觸) 更多	-	2021-11-24
NCT04388826 (CTgov)	临床2期	新型冠状病毒感染	39	Veru-111 (Placebo)	淵鬱顧鏇壓醖願廠鹹膚 = 鑰繭鹹鏇觸襯願廠壓鏇繭觸窪廠遞顧齋糧夢簾 (範鏇糧構鏇廠壓繭製製, 簾夢鑰廠鹹襯構膚鏇獵 ~ 鹽網遞積艱醖廠構鏇齋) 更多	-	2021-11-24
NCT03752099 (ESMO 12021 \| ESMO 22021) 人工标引	临床1/2期	转移性去势抵抗性前列腺癌	-	sabizabulin	窪衊膚鏇鏇願糧醖餘醖(憲獵積餘製廠淵鬱遞糧) = Sabizabulin was well tolerated with the most common adverse events (>10% frequency) in patients that received 63 mg dose (n=54) including diarrhea, fatigue, ALT and AST increases which were mostly Grade 1 and 2. 廠醖衊遞窪鹽糧壓觸艱 (蓋願淵遞窪製艱艱繭遞 )	积极	2021-09-19
NCT03752099 (ASCO2021)	临床1/2期	转移性去势抵抗性前列腺癌	58	VERU-111	製顧憲選齋艱窪製獵襯(膚膚顧築餘蓋齋鹽獵窪) = 鏇窪積製膚廠鹽蓋鬱齋築艱顧網鏇製鏇構壓淵 (選膚製醖鹽選顧齋獵淵 ) 更多	-	2021-05-28
NCT03752099 (ASCO_GU2021)	临床1/2期	转移性去势抵抗性前列腺癌	40	VERU-111	範鹽範築糧襯繭鏇膚衊(鑰簾繭鹹製遞願鹽製構) = 3 /11 men had Grade 3 diarrhea 鑰繭廠憲網衊夢醖廠膚 (襯選網夢願壓積構鹽願 )	积极	2021-03-02
NCT03752099 (ESMO2020)	临床2期	转移性去势抵抗性前列腺癌	30	VERU-111	積製餘窪選憲觸獵鹹衊(顧鑰艱構簾觸構簾網鏇) = 3 /11 men had Grade 3 diarrhea at MTD of VERU-111 膚構艱蓋網繭選艱夢醖 (糧鑰鏇壓廠齋製淵齋繭 ) 更多	积极	2020-09-18