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
A new type of crown ether cross-linked chitosan was synthesized by the reaction of chitosan with 4,4′-dibromodibenzo-18-crown-6 (Br-DBC). Its token structure was analyzed with FT-IR and NMR and the adsorption behavio...A new type of crown ether cross-linked chitosan was synthesized by the reaction of chitosan with 4,4′-dibromodibenzo-18-crown-6 (Br-DBC). Its token structure was analyzed with FT-IR and NMR and the adsorption behaviors for lead and cadmium in environmental water samples by FAAS were studied. In addition the best analysis conditions were discussed and the adsorption mechanism was explained. As the enrichment factor is above 100, both recoveries are 94%–106%, the detection limits of lead and cadmium are 0.5μg·L?1 and 0.04 μg·L?1 and the relatively standard deviations of lead and cadmium are 3.1% and 2.8% respectively, this new method was successfully applied to the determination of environmental water samples. This method is fast and simple and it greatly enhances the determination ability of FAAS for lead and cadmium.展开更多
目的基于计算机模拟技术从中药天然产物库中挖掘色氨酸羟化酶1(tryptophan hydroxylase-1,TPH1)抑制剂。方法搭建分子对接、类药性筛选、药动学预测、分子动力学模拟于一体的药物筛选平台,从中药系统药理学数据库与分析平台(traditional...目的基于计算机模拟技术从中药天然产物库中挖掘色氨酸羟化酶1(tryptophan hydroxylase-1,TPH1)抑制剂。方法搭建分子对接、类药性筛选、药动学预测、分子动力学模拟于一体的药物筛选平台,从中药系统药理学数据库与分析平台(traditional chinese medicine systems pharmacology database and analysis platform,TCMSP)数据库中挖掘TPH1抑制剂。结果川贝酮碱(TCMSP_ID:MOL009572)实验数据均表现出良好的TPH1抑制活性及类药性,预测命中分子可有效抑制胃肠道相关TPH1活性,但对中枢神经系统相关TPH2活性抑制作用较小;通过酶活抑制实验验证抑制效应,并借助分子动力学模拟动态解析结合能变化及各项能量分布。结论整合多种虚拟筛选技术挖掘到缓解肠易激综合征相关痛症的TPH1抑制剂-川贝酮碱MOL009572。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。
文摘A new type of crown ether cross-linked chitosan was synthesized by the reaction of chitosan with 4,4′-dibromodibenzo-18-crown-6 (Br-DBC). Its token structure was analyzed with FT-IR and NMR and the adsorption behaviors for lead and cadmium in environmental water samples by FAAS were studied. In addition the best analysis conditions were discussed and the adsorption mechanism was explained. As the enrichment factor is above 100, both recoveries are 94%–106%, the detection limits of lead and cadmium are 0.5μg·L?1 and 0.04 μg·L?1 and the relatively standard deviations of lead and cadmium are 3.1% and 2.8% respectively, this new method was successfully applied to the determination of environmental water samples. This method is fast and simple and it greatly enhances the determination ability of FAAS for lead and cadmium.
文摘广州雷电地闪分布密集,为电网设备雷害高发区域, 2014年以来出现的10 kV架空馈线跳闸次数较多。本文针对广州某区历次跳闸情况,从外部环境、绝缘配置、防雷措施、网架设计等方面分析了跳闸原因,提出了适用于不同环境和运行条件的10kV架空馈线重复跳闸防治措施,希望有助于降低10 k V架空馈线重复跳闸率,提高增城区配网线路的可靠性。
文摘目的基于计算机模拟技术从中药天然产物库中挖掘色氨酸羟化酶1(tryptophan hydroxylase-1,TPH1)抑制剂。方法搭建分子对接、类药性筛选、药动学预测、分子动力学模拟于一体的药物筛选平台,从中药系统药理学数据库与分析平台(traditional chinese medicine systems pharmacology database and analysis platform,TCMSP)数据库中挖掘TPH1抑制剂。结果川贝酮碱(TCMSP_ID:MOL009572)实验数据均表现出良好的TPH1抑制活性及类药性,预测命中分子可有效抑制胃肠道相关TPH1活性,但对中枢神经系统相关TPH2活性抑制作用较小;通过酶活抑制实验验证抑制效应,并借助分子动力学模拟动态解析结合能变化及各项能量分布。结论整合多种虚拟筛选技术挖掘到缓解肠易激综合征相关痛症的TPH1抑制剂-川贝酮碱MOL009572。
