MicroRNAs （miRNAs） usually contain 19-24 nucleotides and have been identified as important eukaryotic gene regulators. Applications of various computational approaches have simplified the task by predicting miRNAs f...MicroRNAs （miRNAs） usually contain 19-24 nucleotides and have been identified as important eukaryotic gene regulators. Applications of various computational approaches have simplified the task by predicting miRNAs from available sequence data sources. In this study, we identified a conserved miR414 from a computational analysis of EST sequence data available from Stevia rebaudiana. In addition, we also identified six conserved miRNAs namely miR169, miR319, miR414, miR164, miR167 and miR398 using stem-loop RT-PCR analysis. Hence, miR414 was commonly identified using both methods. The expression analysis of these miRNAs documented their roles in growth and development of Stevia. Furthermore, the detected miRNAs were found to target genes involved in plant growth, development, metabolism and signal transducfion. This is the first study reporting these conserved miRNAs and their expression in Stevia.展开更多
The equations of solute rejection and concentrate rate on porous membrane were deduced based on the model of absorption-diffusion.Genetic algorithm (GA) was used to simulate the performance of the membrane.The calcula...The equations of solute rejection and concentrate rate on porous membrane were deduced based on the model of absorption-diffusion.Genetic algorithm (GA) was used to simulate the performance of the membrane.The calculated parameters, such as the solute distribution coefficient, the solute diffusion coefficient and the solvent diffusion coefficient in the membrane phase for the ESPA2 membrane, were all in agreement with the measured ones of aromatic polyamide reverse osmosis composite membrane and the mean square deviation of NaCl-permeability was between 10 -7and 10 -6.展开更多
采用反向预测和分子对接技术,评价鄂西香茶菜甲素成为抗肿瘤先导物的可行性。在反向预测的基础上,利用网络药理学技术构建"疾病-化合物-靶点-通路"网络。结果显示,鄂西香茶菜甲素预测靶点中有39个与肿瘤密切相关,参与调节细...采用反向预测和分子对接技术,评价鄂西香茶菜甲素成为抗肿瘤先导物的可行性。在反向预测的基础上,利用网络药理学技术构建"疾病-化合物-靶点-通路"网络。结果显示,鄂西香茶菜甲素预测靶点中有39个与肿瘤密切相关,参与调节细胞凋亡、细胞周期、肿瘤转移等多种细胞活动,并可调节雌激素信号转导途径和炎症应答。采用Discovery Studio 2020软件进行分子对接及TOPKAT毒性预测;鄂西香茶菜甲素与肿瘤相关靶点ABL1、ESR1、SRC、BCL-XL的结合亲和力均强于冬凌草甲素,且其致突变性、啮齿动物致癌性、大鼠口服LD50毒性均小于冬凌草甲素;进而,采用体外实验证实了鄂西香茶菜甲素的抗肿瘤活性,并初步探讨了其作用机制。结果显示,鄂西香茶菜甲素在细胞毒、抑制细胞集落形成和诱导凋亡方面均优于冬凌草甲素。鄂西香茶菜甲素有望成为新的抗肿瘤先导物,具有较大的研究前景。且鄂西香茶菜素对雌激素信号转导通路调节作用的预测结果值得进行深入研究,为其抗肿瘤作用机制的研究提供新视角。展开更多
[目的]基于计算机辅助药物设计(CADD)研究白术挥发油中的白术内酯Ⅰ、白术内酯Ⅱ、白术内酯Ⅲ、苍术酮、β-榄香烯、香橙烯和异香橙烯分子潜在作用靶点,并预测这7个分子的药效。[方法]查阅文献建立含有上述7个配体分子结构的分子库,使用...[目的]基于计算机辅助药物设计(CADD)研究白术挥发油中的白术内酯Ⅰ、白术内酯Ⅱ、白术内酯Ⅲ、苍术酮、β-榄香烯、香橙烯和异香橙烯分子潜在作用靶点,并预测这7个分子的药效。[方法]查阅文献建立含有上述7个配体分子结构的分子库,使用Discovery Studio 2016(DS)软件对分子库的分子结构进行优化,运用DS中的反向找靶(Target Fishing)功能模块对含有超过117000个药效团模型的PharmaDB药效团数据库搜索;根据反向找靶的运行结果,筛选出配体与药效团的契合值(Fit value)≥0.9且对应打分最高的靶点蛋白。从PDB数据库下载靶点蛋白,运用DS中的分子对接(Molecular Docking)技术查看筛选出的配体分子与对应靶点蛋白的非键相互作用情况。[结果]反向找靶结果中筛选出6个靶点蛋白分别为酪蛋白激酶2、MDMX蛋白、维生素D3羟化酶、细胞周期蛋白A和细胞周期蛋白依赖性蛋白激酶2的复合物、CDC样激酶3和酪蛋白激酶2α亚基。根据分子对接的结果并结合生物技术信息中心(National Center for Biotechnology Information,NCBI)数据库预测,白术挥发油的主要成分具有潜在的抗肿瘤、免疫调节和抗炎的药效作用。展开更多
Natural product bufotenine(5)which could be isolated from Venenum Bufonis,has been widely used as a tool in central nervous system(CNS)studies.We present here its quaternary ammonium salt(6)which was synthesized with ...Natural product bufotenine(5)which could be isolated from Venenum Bufonis,has been widely used as a tool in central nervous system(CNS)studies.We present here its quaternary ammonium salt(6)which was synthesized with high yields using 5-benzyloxyindole as raw materials,and we firstly discover its analgesic effects in vivo.The analgesic evaluation showed that compounds 5 and 6 had stronger effects on the behavior of formalin induced pain in mice.Moreover,the combination of compound 6 and morphine has a synergistic effect.We intended to explain the molecular mechanism of this effect.Therefore,36 analgesic-related targets(including 15 G protein-coupled receptors,6 enzymes,13 ion channels,and 2 others)were systemically evaluated using reverse docking.The results indicate that bufotenine and its derivatives are closely related to acetyl cholinesterase(AChE)orα_(4)β_(2) nicotinic acetylcholine receptor(nAChR).This study provides practitioners a new insight of analgesic effects.展开更多
强震发生前,震源附近的地震活动往往会呈现出一些空间和时间的异常特征,分析和提取这些异常特征的方法较多。本文采用了与常规强震预测方法迥异的地震预测方法地震活动反向追踪法(Reverse Tracing of Precursors,RTP),对中国大陆近30年...强震发生前,震源附近的地震活动往往会呈现出一些空间和时间的异常特征,分析和提取这些异常特征的方法较多。本文采用了与常规强震预测方法迥异的地震预测方法地震活动反向追踪法(Reverse Tracing of Precursors,RTP),对中国大陆近30年来的几个MS≥7.5大震(含2008年5月12日汶川MS8.0地震)进行了探索性的回溯研究。结果表明,该方法在中国大陆大震预测方面有一定的适用性,并利用该方法对中国大陆地区的未来强震活动做了一定的预测。展开更多
文摘MicroRNAs （miRNAs） usually contain 19-24 nucleotides and have been identified as important eukaryotic gene regulators. Applications of various computational approaches have simplified the task by predicting miRNAs from available sequence data sources. In this study, we identified a conserved miR414 from a computational analysis of EST sequence data available from Stevia rebaudiana. In addition, we also identified six conserved miRNAs namely miR169, miR319, miR414, miR164, miR167 and miR398 using stem-loop RT-PCR analysis. Hence, miR414 was commonly identified using both methods. The expression analysis of these miRNAs documented their roles in growth and development of Stevia. Furthermore, the detected miRNAs were found to target genes involved in plant growth, development, metabolism and signal transducfion. This is the first study reporting these conserved miRNAs and their expression in Stevia.
文摘The equations of solute rejection and concentrate rate on porous membrane were deduced based on the model of absorption-diffusion.Genetic algorithm (GA) was used to simulate the performance of the membrane.The calculated parameters, such as the solute distribution coefficient, the solute diffusion coefficient and the solvent diffusion coefficient in the membrane phase for the ESPA2 membrane, were all in agreement with the measured ones of aromatic polyamide reverse osmosis composite membrane and the mean square deviation of NaCl-permeability was between 10 -7and 10 -6.
文摘采用反向预测和分子对接技术,评价鄂西香茶菜甲素成为抗肿瘤先导物的可行性。在反向预测的基础上,利用网络药理学技术构建"疾病-化合物-靶点-通路"网络。结果显示,鄂西香茶菜甲素预测靶点中有39个与肿瘤密切相关,参与调节细胞凋亡、细胞周期、肿瘤转移等多种细胞活动,并可调节雌激素信号转导途径和炎症应答。采用Discovery Studio 2020软件进行分子对接及TOPKAT毒性预测;鄂西香茶菜甲素与肿瘤相关靶点ABL1、ESR1、SRC、BCL-XL的结合亲和力均强于冬凌草甲素,且其致突变性、啮齿动物致癌性、大鼠口服LD50毒性均小于冬凌草甲素;进而,采用体外实验证实了鄂西香茶菜甲素的抗肿瘤活性,并初步探讨了其作用机制。结果显示,鄂西香茶菜甲素在细胞毒、抑制细胞集落形成和诱导凋亡方面均优于冬凌草甲素。鄂西香茶菜甲素有望成为新的抗肿瘤先导物,具有较大的研究前景。且鄂西香茶菜素对雌激素信号转导通路调节作用的预测结果值得进行深入研究,为其抗肿瘤作用机制的研究提供新视角。
文摘[目的]基于计算机辅助药物设计(CADD)研究白术挥发油中的白术内酯Ⅰ、白术内酯Ⅱ、白术内酯Ⅲ、苍术酮、β-榄香烯、香橙烯和异香橙烯分子潜在作用靶点,并预测这7个分子的药效。[方法]查阅文献建立含有上述7个配体分子结构的分子库,使用Discovery Studio 2016(DS)软件对分子库的分子结构进行优化,运用DS中的反向找靶(Target Fishing)功能模块对含有超过117000个药效团模型的PharmaDB药效团数据库搜索;根据反向找靶的运行结果,筛选出配体与药效团的契合值(Fit value)≥0.9且对应打分最高的靶点蛋白。从PDB数据库下载靶点蛋白,运用DS中的分子对接(Molecular Docking)技术查看筛选出的配体分子与对应靶点蛋白的非键相互作用情况。[结果]反向找靶结果中筛选出6个靶点蛋白分别为酪蛋白激酶2、MDMX蛋白、维生素D3羟化酶、细胞周期蛋白A和细胞周期蛋白依赖性蛋白激酶2的复合物、CDC样激酶3和酪蛋白激酶2α亚基。根据分子对接的结果并结合生物技术信息中心(National Center for Biotechnology Information,NCBI)数据库预测,白术挥发油的主要成分具有潜在的抗肿瘤、免疫调节和抗炎的药效作用。
基金supported by National Natural Science Foundation of China(No.81973171)Postgraduate Research&Practice Innovation Program of Jiangsu Province(Nos.KYCX20J561,SJCX200533).
文摘Natural product bufotenine(5)which could be isolated from Venenum Bufonis,has been widely used as a tool in central nervous system(CNS)studies.We present here its quaternary ammonium salt(6)which was synthesized with high yields using 5-benzyloxyindole as raw materials,and we firstly discover its analgesic effects in vivo.The analgesic evaluation showed that compounds 5 and 6 had stronger effects on the behavior of formalin induced pain in mice.Moreover,the combination of compound 6 and morphine has a synergistic effect.We intended to explain the molecular mechanism of this effect.Therefore,36 analgesic-related targets(including 15 G protein-coupled receptors,6 enzymes,13 ion channels,and 2 others)were systemically evaluated using reverse docking.The results indicate that bufotenine and its derivatives are closely related to acetyl cholinesterase(AChE)orα_(4)β_(2) nicotinic acetylcholine receptor(nAChR).This study provides practitioners a new insight of analgesic effects.
文摘强震发生前,震源附近的地震活动往往会呈现出一些空间和时间的异常特征,分析和提取这些异常特征的方法较多。本文采用了与常规强震预测方法迥异的地震预测方法地震活动反向追踪法(Reverse Tracing of Precursors,RTP),对中国大陆近30年来的几个MS≥7.5大震(含2008年5月12日汶川MS8.0地震)进行了探索性的回溯研究。结果表明,该方法在中国大陆大震预测方面有一定的适用性,并利用该方法对中国大陆地区的未来强震活动做了一定的预测。
