阿江榄仁亭

产品名称:  阿江榄仁亭
英文名: Arjunetin
中文别名:
英文别名: 24-Deoxysericoside
Cas 号: 31297-79-7
产品编码:BP4482
分子式: C₃₆H₅₈O₁₀
分子量: 650.85
来源: 阿江榄仁树
化合物类型: 萜类(Terpenoids)

纯度: 95%~99%
分析方法: HPLC-DAD or/and HPLC-ELSD
鉴定方法: 质谱（Mass）, 核磁（NMR）
包装: 棕色小玻璃瓶，按客户需求包装。
存储: 贮存在避光密闭容器中，冷藏或者冷冻长期保存。
样品溶液最好临用新配。如果需要提前配制的话，最好分成独立包装冷冻保存（-20℃以下），临用前再取出解冻，通常可以保存2周。

可以满足克级以上大量需求，详情请咨询。

参考文献

Arjunetin as a promising drug candidate against SARS-CoV-2: molecular dynamics simulation studies
(阿江榄仁亭作为抗新冠SARS-CoV-2的有希望的候选药物：分子动力学模拟研究)

J Biomol Struct Dyn 2021 Sep 17;1-22. doi: 10.1080/07391102.2021.1970627. Online ahead of print

Abstract

Stem and bark of the tree Terminalia arjuna Wight & Arn. (Combretaceae) has been documented to exhibit therapeutic properties like cardiotonic, anticancer, antiviral, antibacterial, antifungal, hypercholesterolemia, hypolipidemic, and anti-coagulant. Our previous studies have shown that, ethanolic extract of T. arjuna bark exhibits radical scavenging anti-oxidant activity and also effectively inhibited catalase activity. In this study, oleanane triterpenoids type compounds viz., oleanolic acid, arjunolic acid, arjunolitin, arjunetin were isolated from ethanolic bark extract as bio-active compound and their structures were elucidated using 1H, 13C NMR, HR-ESIMS, IR. Of the various compounds, Arjunetin showed significant inhibition of catalase activity as compared to the other compounds. Based on the structural similarity between arjunetin and current antiviral drugs, we propose that arjunetin might exhibit antiviral activity. Molecular docking and molecular dynamics studies showed that arjunetin binds to the binds to key targets of SARS-CoV-2 namely, 3CLpro, PLpro, and RdRp) with a higher binding energy values (3CLpro, -8.4 kcal/mol; PLpro, -7.6 kcal/mol and RdRp, -8.1 kcal/mol) as compared with FDA approved protease inhibitor drugs to Lopinavir (3CLpro, -7.2 kcal/mole and PLpro -7.7 kcal/mole) and Remdesivir (RdRp -7.6 kcal/mole). To further investigate this, we performed 200-500 ns molecular dynamics simulation studies. The results transpired that the binding affinity of Arjunetin is higher than Remdesivir in the RNA binding cavity of RdRp. Based on structural similarity between arjunetin and Saikosaponin (a known antiviral agents) and based on our molecular docking and molecular dynamic simulation studies, we propose that arjunetin can be a promising drug candidate against Covid-19.Communicated by Ramaswamy H. Sarma.
（阿江榄仁树（Terminalia arjuna Wight & Arn.）的茎和树皮已被证明具有治疗作用，如强心剂、抗癌、抗病毒、抗菌、抗真菌、高胆固醇血症、降血脂和抗凝血剂。我们以前的研究表明，阿江榄仁树皮的乙醇提取物表现出清除自由基的抗氧化活性，还能有效地抑制过氧化氢酶的活性。在这项研究中，从树皮乙醇提取物中分离出齐墩果酸、阿江榄仁酸、阿江诺里亭和阿江榄仁亭等三萜类化合物作为生物活性化合物，并利用1H、13C NMR、HR-ESIMS和IR阐明其结构。在各种化合物中，与其他化合物相比，阿江榄仁亭显示出对过氧化氢酶活性的明显抑制。基于阿江榄仁亭和当前抗病毒药物之间的结构相似性，我们提出阿江榄仁亭可能表现出抗病毒活性。分子对接和分子动力学研究表明，阿江榄仁亭与SARS-CoV-2的关键靶点即3CLpro、PLpro和RdRp结合，其结合能值较高（3CLpro，-8. 4千卡/摩尔；PLpro，-7.6千卡/摩尔和RdRp，-8.1千卡/摩尔），与FDA批准的蛋白酶抑制剂药物Lopinavir（3CLpro，-7.2千卡/摩尔和PLpro-7.7千卡/摩尔）和Remdesivir（RdRp-7.6千卡/摩尔）相比。为了进一步研究这个问题，我们进行了200-500ns的分子动力学模拟研究。结果得知，在RdRp的RNA结合腔中，阿江榄仁亭的结合亲和力比Remdesivir高。基于阿江榄仁亭和Saikosaponin（一种已知的抗病毒药物）之间的结构相似性，并基于我们的分子对接和分子动力学模拟研究，我们提出阿江榄仁亭可以成为一种有前途的抗Covid-19的候选药物。）

Keywords: SARS-CoV-2 protease; Terminalia arjuna; arjunetin; catalase inhibition; molecular docking; molecular dynamic simulations.