Piperlongumine, a natural product from traditional Chinese medicine, shows promising antitumor effects but suffers from high toxicity. In this study, X and Q series Piperlongumine derivatives containing 1, 2, 3-triazole were designed and synthesized using the principle of molecular hybridization. The antitumor activity of these target compounds was evaluated, revealing significant activity compared to piperlongumine across four cancer cell lines. The structure-activity relationship of these compounds was analyzed using 3D-QSAR. Among these derivatives, compound 6Q demonstrated the highest antitumor activity against human chronic myeloid leukemia (K562) cells, with an IC50 value of 0.31 μM, low toxicity to normal cells, and a selectivity index (SI) of 11.2. Further in vitro experiments confirmed that 6Q induced apoptosis in K562 cells by disrupting mitochondrial membrane potential, activating the MAPK signaling pathway, and causing cell cycle arrest in the G2/M phase. These findings underscored the potential of the natural product derivative 6Q as a promising candidate for further development in cancer therapy.

Nianlin Feng

Xuemei Qiu

Fulian Li

Yue Zhou

Chengpeng Li

Bingqian Liu

Jiao Meng

Song Bai

Zhurui Li

Danping Chen

Zhenchao Wang

Molecular Diversity

MOLECULAR DIVERSITY 是一个新的出版论坛，用于快速发表专门描述分子多样性和组合化学在基础和应用研究以及药物发现中的发展、应用和理论的参考论文。该杂志发表短文和全文、观点、新闻和评论，涉及分子多样性产生的各个方面、应用多样性筛选所有类型的替代目标（生物、生物物理、技术）、分析获得的结果及其在各种科学学科/方法中的应用，包括：组合化学和平行合成；小分子库；微波合成；流动合成；氟合成；多样性导向合成 (DOS)；纳米反应器；点击化学；多重技术；基于片段和配体的设计；结构/功能/SAR；计算化学和分子设计；化学信息学；筛选技术和筛选接口；分析和纯化方法；机器人、自动化和小型化；靶向库；展示库；肽和类肽；蛋白质；寡核苷酸；碳水化合物；自然多样性;库制定和反卷积的新方法；定向进化、生命起源和重组；搜索技术、景观、随机化学等；

Molecular Diversity is a new publishing forum aimed at the rapid dissemination of reference papers that describe the developments, applications, and theories of molecular diversity and combinatorial chemistry in fundamental and applied research, as well as drug discovery. The journal publishes short articles, full papers, viewpoints, news, and reviews covering all aspects of molecular diversity generation and application diversity screening of various alternative targets (biological, biophysical, technological). Topics include: combinatorial chemistry and parallel synthesis, small molecule libraries, microwave synthesis, flow synthesis, fluorine synthesis, diversity-oriented synthesis (DOS), nanoreactors, click chemistry, multiplex technologies, fragment- and ligand-based design, structure/function/SAR, computational chemistry and molecular design, cheminformatics, screening technologies and interfaces, analytical and purification methods, robotics, automation and miniaturization, targeted libraries, display libraries, peptides and peptoids, proteins, oligonucleotides, carbohydrates, natural diversity, new methods for library design and deconvolution, directed evolution, origin of life and recombination, search technologies, landscapes, random chemistry, etc.

《Molecular Diversity》是一个新的出版论坛，旨在快速发表关于分子多样性和组合化学在基础研究、应用研究及药物发现中的发展、应用和理论的参考论文。该杂志发表短文、全文、观点、新闻和评论，涵盖分子多样性产生的各个方面，以及应用多样性筛选所有类型的替代目标（生物、生物物理、技术）。内容包括：组合化学和平行合成、小分子库、微波合成、流动合成、氟合成、多样性导向合成（DOS）、纳米反应器、点击化学、多重技术、基于片段和配体的设计、结构/功能/SAR、计算化学和分子设计、化学信息学、筛选技术和筛选接口、分析和纯化方法、机器人、自动化和小型化、靶向库、展示库、肽和类肽、蛋白质、寡核苷酸、碳水化合物、自然多样性、库制定和反卷积的新方法、定向进化、生命起源和重组、搜索技术、景观、随机化学等。

Category	Quartile
化学	2
化学, 应用化学	3
化学, 药物化学	3
化学, 化学综合	3

Synthesis, anticancer evaluation, preliminary mechanism study of novel 1, 2, 3-triazole-piperlongumine derivatives

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Journal Info

Category	Quartile
CHEMISTRY, MULTIDISCIPLINARY	2