基于埃博拉病毒跨膜单链糖蛋白(single glycoprotein of ebolavirus,EBOV-sGP)为靶标,运用类药性评估、分子对接、ADME预测、结合自由能计算、分子动力学模拟等计算机虚拟筛选技术,从中药数据库TCMSP中挖掘抗病毒天然产物活性分子。以...基于埃博拉病毒跨膜单链糖蛋白(single glycoprotein of ebolavirus,EBOV-sGP)为靶标,运用类药性评估、分子对接、ADME预测、结合自由能计算、分子动力学模拟等计算机虚拟筛选技术,从中药数据库TCMSP中挖掘抗病毒天然产物活性分子。以药效分子托瑞米芬(toremifene)为阳性对照,最终筛选出4个类药性良好的先导化合物MOL006834、MOL000174、MOL002192、MOL012524,它们与EBOV-sGP亲和力及相互作用基团均接近于toremifene。该研究结果可促进从中药天然产物库中提取、设计以及实验合成抗埃博拉病毒的药效分子。展开更多
Phytolacca(Shanglu)is a well-known traditional herbal medi-cine that has been used for thousands of years in China.Phytolacca is also used worldwide in different traditional phyto-medicines and homeopathic preparation...Phytolacca(Shanglu)is a well-known traditional herbal medi-cine that has been used for thousands of years in China.Phytolacca is also used worldwide in different traditional phyto-medicines and homeopathic preparations.The present work re-viewed advances in the traditional uses,plant origin,chemical constituents,pharmacology,and medicinal properties of Phytolacca.Phytolacca is usually made from the roots of Phytolacca acinosa and P.esculenta,but the invasive plant P.americana(American pokeweed)is also widely used.Different types of medicinal products made with Phytolacca are available,as well as various types of Phytolacca extracts,showing a range of pharmacological activities including antioxidant,anti-inflammat-ory,anti-parasitic,antifungal,anticancer,and insecticidal effects.The marked anti-inflammatory activity of Phytolacca extracts supports its use in treating diseases such as arthritis,nephritis,and rheumatism,as well as in combatting cancer.Several bioact-ive natural products have been identified from Phytolacca,in-cluding glycosylated saponins such as esculentosides and phytolaccosides,as well as a few flavones(cochliophilin A)and phytosterols(α-spinasterol),which contribute to Phytolacca’s anti-inflammatory and/or anticancer effects.A quality evaluation of Phytolacca-based extracts and products is highly recommen-ded;nevertheless,the use of Phytolacca can be encouraged to help regulate cytokine production and combat inflammatory dis-eases.展开更多
文摘基于埃博拉病毒跨膜单链糖蛋白(single glycoprotein of ebolavirus,EBOV-sGP)为靶标,运用类药性评估、分子对接、ADME预测、结合自由能计算、分子动力学模拟等计算机虚拟筛选技术,从中药数据库TCMSP中挖掘抗病毒天然产物活性分子。以药效分子托瑞米芬(toremifene)为阳性对照,最终筛选出4个类药性良好的先导化合物MOL006834、MOL000174、MOL002192、MOL012524,它们与EBOV-sGP亲和力及相互作用基团均接近于toremifene。该研究结果可促进从中药天然产物库中提取、设计以及实验合成抗埃博拉病毒的药效分子。
基金The in silico molecular model presented in Figure 4 was kindly provided by Prof.Gérard Vergoten(Uni-versity of Lille,Inserm U1286,Lille,France).
文摘Phytolacca(Shanglu)is a well-known traditional herbal medi-cine that has been used for thousands of years in China.Phytolacca is also used worldwide in different traditional phyto-medicines and homeopathic preparations.The present work re-viewed advances in the traditional uses,plant origin,chemical constituents,pharmacology,and medicinal properties of Phytolacca.Phytolacca is usually made from the roots of Phytolacca acinosa and P.esculenta,but the invasive plant P.americana(American pokeweed)is also widely used.Different types of medicinal products made with Phytolacca are available,as well as various types of Phytolacca extracts,showing a range of pharmacological activities including antioxidant,anti-inflammat-ory,anti-parasitic,antifungal,anticancer,and insecticidal effects.The marked anti-inflammatory activity of Phytolacca extracts supports its use in treating diseases such as arthritis,nephritis,and rheumatism,as well as in combatting cancer.Several bioact-ive natural products have been identified from Phytolacca,in-cluding glycosylated saponins such as esculentosides and phytolaccosides,as well as a few flavones(cochliophilin A)and phytosterols(α-spinasterol),which contribute to Phytolacca’s anti-inflammatory and/or anticancer effects.A quality evaluation of Phytolacca-based extracts and products is highly recommen-ded;nevertheless,the use of Phytolacca can be encouraged to help regulate cytokine production and combat inflammatory dis-eases.
