Enhanced Bioactivity of Natural Products by Halogenation: A Database Survey and Quantum Chemistry Calculation Study
文献类型：期刊论文
| 作者 | Cao, Ruini2,5; Li, Jintian2,3; Liao, Qingyi2,4; Shao, Mei2,4; Zhang, Qian1; Zhang, Yong2,3; Cai, Tingting2,3; Zhu, Weiliang2,3,4 ; Xu, Zhijian2,3,4,5
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| 刊名 | JOURNAL OF MEDICINAL CHEMISTRY
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| 出版日期 | 2025-05-07 |
| 卷号 | 68期号:10页码:10486-10496 |
| ISSN号 | 0022-2623 |
| DOI | 10.1021/acs.jmedchem.5c00944 |
| 英文摘要 | Natural products (NPs) have long been the cornerstone of drug discovery. Halogenated organic NPs are limited, while around one-fourth of approved chemical drugs are organohalogens. This suggests that the introduction of halogens into NPs may enhance their potential for transformation into drugs. In this study, we utilized a matched molecular pair (MMP) approach alongside a database survey to investigate the impact of halogenation on this transformation. The study revealed that halogenation increased the bioactivity of 70.3% of NPs, with 50.3% exhibiting at least a 2-fold enhancement. Halogen bonds (XBs) are prevalent between organohalogens and their targets. To explore whether halogenated NPs could form XBs with their targets, computational studies were performed and demonstrated that halogenated NPs or NP-derived drugs formed strong XBs with their targets, resulting in improved binding affinities. This study highlights the considerable potential of introducing halogens into NPs as a strategic approach for enhancing bioactivity and facilitating the development of drugs. |
| WOS关键词 | SMALL MOLECULES ; BOND ; DISTRIBUTIONS ; INHIBITOR |
| 资助项目 | National Natural Science Foundation of China[82322067] ; National Natural Science Foundation of China[2022YFA1004304] ; National Key Research and Development Program of China[2024AI02010] ; Shanghai Municipal Education Commission Artificial Intelligence Program to Promote the Reform of Scientific Research Paradigms and Empower Discipline Advancement |
| WOS研究方向 | Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:001484225800001 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/317899]  |
| 专题 | 新药研究国家重点实验室 |
| 通讯作者 | Zhu, Weiliang; Xu, Zhijian |
| 作者单位 | 1.East China Normal Univ, Shanghai Frontiers Sci Ctr Mol Intelligent Synth, Sch Comp Sci & Technol, Shanghai 200241, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, State Key Lab Drug Res, Shanghai 201203, Peoples R China 3.Univ Chinese Acad Sci, Sch Pharm, 19A Yuquan Rd, Beijing 100049, Peoples R China 4.Nanjing Univ Chinese Med, Sch Chinese Mat Med, Nanjing 210046, Peoples R China 5.Henan Univ, Sch Pharm, Kaifeng 475004, Peoples R China |
| 推荐引用方式 GB/T 7714 | Cao, Ruini,Li, Jintian,Liao, Qingyi,et al. Enhanced Bioactivity of Natural Products by Halogenation: A Database Survey and Quantum Chemistry Calculation Study[J]. JOURNAL OF MEDICINAL CHEMISTRY,2025,68(10):10486-10496. |
| APA | Cao, Ruini.,Li, Jintian.,Liao, Qingyi.,Shao, Mei.,Zhang, Qian.,...&Xu, Zhijian.(2025).Enhanced Bioactivity of Natural Products by Halogenation: A Database Survey and Quantum Chemistry Calculation Study.JOURNAL OF MEDICINAL CHEMISTRY,68(10),10486-10496. |
| MLA | Cao, Ruini,et al."Enhanced Bioactivity of Natural Products by Halogenation: A Database Survey and Quantum Chemistry Calculation Study".JOURNAL OF MEDICINAL CHEMISTRY 68.10(2025):10486-10496. |
入库方式： OAI收割
来源：上海药物研究所
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