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学者姓名:钟儒刚
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Abstract :
新鲜绿叶蔬菜携带的致病性微生物已经成为引发食源性疾病的一大诱因,为减少绿叶蔬菜携带的病原体,次氯酸的浸泡消毒工艺已广泛应用在很多生鲜蔬菜的生产、加工及包装过程中.然而,次氯酸在杀死病原体的同时,也很可能对蔬菜中的营养成分产生影响.叶酸作为细胞生长和繁殖不可或缺的营养成分,与人类机体重要的生化过程密切相关,而浸泡消毒对叶酸影响方面的研究甚少且影响机制尚不清楚.本文运用量子化学密度泛函理论方法,在B3LYP/6-31G(d)水平上以蔬菜中最普遍存在的5-甲基四氢叶酸为研究对象,系统探究其与次氯酸反应的可能反应位点、机制及活性.研究发现,次氯酸能够与叶酸上的富电基团——(亚)氨基、酰胺基和苯环发生亲电取代反应,有趣的是不同于以前发现的氨基N是活性最强的位点,本研究发现与亚氨基直接相连的苯环的α-位的C具有最强的反应活性(ΔG≠分别为41和61 kJ·mol-1),这可能与其能形成亚胺共轭结构有关;(亚)氨基N的活性仅次之(ΔG≠为76~79 kJ·mol-1);酰胺基N和与亚氨基直接相连的苯环β-位的C的活性远低于前两者(ΔG≠为149~157 kJ·mol-1).有关发现的5-甲基四氢叶酸氯化产物的毒性还有待进一步研究.本研究结果可为后续深入探讨次氯酸对叶酸结构产生的影响奠定理论基础,也为扩展了解次氯酸的浸泡消毒对蔬菜中其他营养成分的影响提供参考依据.
Keyword :
浸泡消毒 浸泡消毒 反应机理 反应机理 叶酸 叶酸 次氯酸 次氯酸 密度泛函理论 密度泛函理论
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GB/T 7714 | 郇梦雪 , 刘永东 , 钟儒刚 . 浸泡消毒对蔬菜中5-甲基四氢叶酸结构影响的理论研究 [J]. | 分子科学学报 , 2023 , 39 (1) : 28-34 . |
MLA | 郇梦雪 等. "浸泡消毒对蔬菜中5-甲基四氢叶酸结构影响的理论研究" . | 分子科学学报 39 . 1 (2023) : 28-34 . |
APA | 郇梦雪 , 刘永东 , 钟儒刚 . 浸泡消毒对蔬菜中5-甲基四氢叶酸结构影响的理论研究 . | 分子科学学报 , 2023 , 39 (1) , 28-34 . |
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Abstract :
目的 构建CK2天然产物类抑制剂的定量构效关系(quantitative structure-activity relationship,QSAR)模型,揭示影响该类抑制剂活性的结构因素,为新型CK2抑制剂的开发提供理论基础和实验依据.方法 基于文献报道的115个多骨架CK2天然产物类抑制剂,采用遗传算法(genetic algorithm,GA)联合多元线性回归(multiple linear regression,MLR)方法,建立了基于优选的Dragon描述符的QSAR模型,以留一法交叉验证系数Q2LOO以及相关系数R2作为模型内部验证的评价指标;通过Q2ext和R2ext评估模型的外部预测能力.结果 最优2D-QSAR模型由8个描述符组成,基于训练集内部验证的统计学参数为Q2Loo=0.7914、R2=0.8220;基于测试集外部验证的统计学参数为Q2ext=0.7921、R2ext=0.7998,表明该模型具有较高的可靠性和预测能力.结论 影响CK2天然产物类抑制剂活性的分子描述符包括IVDE、CATS2D_08_DA、nArX、IC1、Chi_D/Dt、SdssC、F08[C-O]以及C-006.本研究可为新型CK2抗癌抑制剂的发现提供实验指导.
Keyword :
定量结构-活性关系 定量结构-活性关系 天然产物类抑制剂 天然产物类抑制剂 遗传算法 遗传算法 多元线性回归 多元线性回归 蛋白激酶CK2 蛋白激酶CK2
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GB/T 7714 | 张雪文 , 张娜 , 李春华 et al. 蛋白激酶CK2天然产物类抑制剂的定量构效关系研究 [J]. | 北京生物医学工程 , 2023 , 42 (1) : 81-87 . |
MLA | 张雪文 et al. "蛋白激酶CK2天然产物类抑制剂的定量构效关系研究" . | 北京生物医学工程 42 . 1 (2023) : 81-87 . |
APA | 张雪文 , 张娜 , 李春华 , 孙国辉 , 赵丽娇 , 钟儒刚 . 蛋白激酶CK2天然产物类抑制剂的定量构效关系研究 . | 北京生物医学工程 , 2023 , 42 (1) , 81-87 . |
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Abstract :
现代仪器分析是我校化学生物学、食品质量与安全和生物技术等专业的基础核心课,同时被列为化学生物学专业的 “课程思政”示范课,在“三全育人”的大格局下,现代仪器分析课程应发挥头雁效应,率先开展“课程思政”教 学改革。本文就作者自身教学实践,浅谈现代仪器分析的“课程思政”教学模式,旨在将知识传授、能力传授和价 值引领寓为一体,坚持立德树人,进一步将教学引向教育。
Keyword :
教学模式 教学模式 现代仪器分析 现代仪器分析 课程思政 课程思政
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GB/T 7714 | 孙国辉 , 刘昕 , 赵丽娇 et al. 现代仪器分析“课程思政”教学模式的初步探索 [J]. | 新教育时代电子杂志(教师版) , 2023 , (15) : 73-75 . |
MLA | 孙国辉 et al. "现代仪器分析“课程思政”教学模式的初步探索" . | 新教育时代电子杂志(教师版) 15 (2023) : 73-75 . |
APA | 孙国辉 , 刘昕 , 赵丽娇 , 钟儒刚 . 现代仪器分析“课程思政”教学模式的初步探索 . | 新教育时代电子杂志(教师版) , 2023 , (15) , 73-75 . |
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Abstract :
实体瘤的低氧微环境是恶性肿瘤的重要特征之一,针对肿瘤低氧的靶向化疗药物为癌症治疗带来了新策略。偶氮苯中的偶氮基团具有低氧激活的特异性,能够在常氧条件下稳定存在而在低氧条件下发生还原裂解,因此一些偶氮苯衍生物前药也因其具有肿瘤低氧靶向潜力,近年来被开发并应用于临床研究。使用密度泛函理论(DFT)对在辅酶还原型黄素单核苷酸(FMNH)作用下的偶氮苯还原机理进行了研究。结果表明,优势反应路径为偶氮苯首先经过连续的两步1e~-/1H~+转移形成1,2-二苯肼,然后依次再发生第3次1e~-/1H~+转移、氮氮裂解和第4次1e~-/1H~+转移后最终形成两分子苯胺。其中,前两步1e~-/1H~+转移需要克...
Keyword :
还原机理 还原机理 偶氮苯 偶氮苯 密度泛函理论 密度泛函理论 肿瘤低氧 肿瘤低氧 低氧激活前药 低氧激活前药
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GB/T 7714 | 宋佳宸 , 郑大威 , 王圣博 et al. FMNH介导偶氮苯还原机理的密度泛函理论研究 [J]. | 化学试剂 , 2022 , 44 (11) : 1598-1604 . |
MLA | 宋佳宸 et al. "FMNH介导偶氮苯还原机理的密度泛函理论研究" . | 化学试剂 44 . 11 (2022) : 1598-1604 . |
APA | 宋佳宸 , 郑大威 , 王圣博 , 王娇娇 , 孙国辉 , 张娜 et al. FMNH介导偶氮苯还原机理的密度泛函理论研究 . | 化学试剂 , 2022 , 44 (11) , 1598-1604 . |
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Abstract :
稠环与非稠环芳烃(FNFAHs)的致癌性与人类的健康密切相关。用传统实验测试方法进行毒理学研究成本昂贵、耗时,且涉及伦理问题。因此,用于致癌性预测的定量构效关系(QSAR)等计算机替代方法受到了监管机构的广泛关注。根据严格的OECD指南,基于2D分子描述符采用遗传算法(GA)结合多元线性回归(MLR)方法建立了FNFAHs对雌性大鼠、雄性大鼠和大鼠的致癌性QSAR模型,所有模型均通过国际广泛接受的内部和外部验证指标,并进行应用域(AD)分析。同时,机理解释确定了结构信息(描述符)和致癌性之间的详细关系。此外,还首次应用所建立的模型预测了没有实验值的真实外部集化合物的致癌效力。就监管目的而言,所...
Keyword :
稠环与非稠环芳烃 稠环与非稠环芳烃 替代方法 替代方法 致癌性 致癌性 定量构效关系 定量构效关系 风险评估 风险评估
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GB/T 7714 | 李非凡 , 范腾蛟 , 孙国辉 et al. 稠环与非稠环芳烃对大鼠致癌性的定量构效关系研究 [J]. | 化学试剂 , 2022 , 44 (07) : 990-1000 . |
MLA | 李非凡 et al. "稠环与非稠环芳烃对大鼠致癌性的定量构效关系研究" . | 化学试剂 44 . 07 (2022) : 990-1000 . |
APA | 李非凡 , 范腾蛟 , 孙国辉 , 赵丽娇 , 钟儒刚 . 稠环与非稠环芳烃对大鼠致癌性的定量构效关系研究 . | 化学试剂 , 2022 , 44 (07) , 990-1000 . |
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Abstract :
在DFT-B3LYP/6-311+G(d, p)水平对60种非环状亚硝胺分子结构进行几何全优化,通过多元逐步线性回归(MSR)分析筛选出9个量子化学描述符作为自变量,log LD_(50)(lethal dose 50%,LD_(50):大鼠口服急性毒性)作为因变量,采用人工神经网络(ANN)方法构建QSAR模型。经Levenberg-Marquardt(LM)算法训练得到的隐含层为10个神经元节点的多层感知机ANN模型为最优结构。采用内外双重验证的方法,分析和检验模型的稳健性。对模型的内部验证采用留一法(LOO)交叉验证和均方根误差(RMSE)评估,其结果为Q■=0.9514,RMSE_(t...
Keyword :
人工神经网络(ANN) 人工神经网络(ANN) 定量构效关系(QSAR) 定量构效关系(QSAR) 非环状亚硝胺 非环状亚硝胺 急性口服毒性 急性口服毒性 量子化学描述符 量子化学描述符
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GB/T 7714 | 陈雅菲 , 钟儒刚 , 白洁 . 人工神经网络预测非环状亚硝胺急性毒性的QSAR研究 [J]. | 化学研究与应用 , 2022 , 34 (01) : 58-67 . |
MLA | 陈雅菲 et al. "人工神经网络预测非环状亚硝胺急性毒性的QSAR研究" . | 化学研究与应用 34 . 01 (2022) : 58-67 . |
APA | 陈雅菲 , 钟儒刚 , 白洁 . 人工神经网络预测非环状亚硝胺急性毒性的QSAR研究 . | 化学研究与应用 , 2022 , 34 (01) , 58-67 . |
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Abstract :
目的 探究肌醇缺乏环境下骨形成蛋白(bone morphogenetic proteins,BMP)/果蝇与秀丽隐杆线虫蛋白同源物(homologues of the drosophila protein, mothers against decapentaplegic and the caenorhabditis elegans protein,Smad)1/5/8通路对小鼠神经干细胞增殖的影响,进一步阐明胚胎神经发育异常的分子机制。方法 选取NE-4C细胞系,分为对照组和0.005、0.01、0.05、0.1、0.5、1、5、10、50、100、150和200 mmol/L肌醇处理组;应用...
Keyword :
细胞增殖 细胞增殖 肌醇 肌醇 神经干细胞 神经干细胞 信号传导 信号传导 骨形成蛋白类 骨形成蛋白类
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GB/T 7714 | 张妍 , 杨爱云 , 李莘 et al. 肌醇缺乏环境下骨形成蛋白/Smad1/5/8通路对小鼠神经干细胞增殖的影响 [J]. | 发育医学电子杂志 , 2022 , 10 (04) : 250-260 . |
MLA | 张妍 et al. "肌醇缺乏环境下骨形成蛋白/Smad1/5/8通路对小鼠神经干细胞增殖的影响" . | 发育医学电子杂志 10 . 04 (2022) : 250-260 . |
APA | 张妍 , 杨爱云 , 李莘 , 王秀伟 , 官臻 , 梁颖超 et al. 肌醇缺乏环境下骨形成蛋白/Smad1/5/8通路对小鼠神经干细胞增殖的影响 . | 发育医学电子杂志 , 2022 , 10 (04) , 250-260 . |
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Abstract :
The inositol polyphosphate-5-phosphatase E (Inpp5e) gene is located on chromosome 9q34.3. The enzyme it encodes mainly hydrolyzes the 5-phosphate groups of phosphatidylinositol (3,4,5)-trisphosphate (PtdIns (3,4,5) P3) and phosphatidylinositol (4,5)-bisphosphate (PtdIns (4,5)P2), which are closely related to ciliogenesis and embryonic neurodevelopment, through mechanisms that are largely unknown. Here we studied the role of Inpp5e gene in ciliogenesis during embryonic neurodevelopment using inositol-deficiency neural tube defects (NTDs) mouse and cell models. Confocal microscopy and scanning electron microscope were used to examine the number and the length of primary cilia. The dynamic changes of Inpp5e expression in embryonic murine brain tissues were observed during Embryonic Day 10.5-13.5 (E 10.5-13.5). Immunohistochemistry, western blot, polymerase chain reaction (PCR) arrays were applied to detect the expression of Inpp5e and cilia-related genes of the embryonic brain tissues in inositol deficiency NTDs mouse. Real-time quantitative PCR (RT-qPCR) was used to validate the candidate genes in cell models. The levels of inositol and PtdIns(3,4) P2 were measured using gas chromatography-mass spectrometry (GC-MS) and enzyme linked immunosorbent assay (ELISA), respectively. Our results showed that the expression levels of Inpp5e gradually decreased in the forebrain tissues of the control embryos, but no stable trend was observed in the inositol deficiency NTDs embryos. Inpp5e expression in inositol deficiency NTDs embryos was significantly decreased compared with the control tissues. The expression levels of Inpp5e gene and the PtdIns (3,4) P2 levels were also significantly decreased in the inositol deficient cell model. A reduced number and length of primary cilia were observed in NIH3T3 cells when inositol deficient. Three important cilia-related genes (Ift80, Mkks, Smo) were down-regulated significantly in the inositol-deficient NTDs mouse and cell models, and Smo was highly involved in NTDs. In summary, these findings suggested that down-regulation of Inpp5e might be associated with abnormal ciliogenesis during embryonic neurodevelopment, under conditions of inositol deficiency.
Keyword :
gene expression gene expression embryonic development embryonic development cilia cilia phosphoinositide 5-phosphatase phosphoinositide 5-phosphatase inositol inositol neural tube defects neural tube defects
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GB/T 7714 | Yue, Huixuan , Li, Shen , Qin, Jiaxing et al. Down-Regulation of Inpp5e Associated With Abnormal Ciliogenesis During Embryonic Neurodevelopment Under Inositol Deficiency [J]. | FRONTIERS IN NEUROLOGY , 2021 , 12 . |
MLA | Yue, Huixuan et al. "Down-Regulation of Inpp5e Associated With Abnormal Ciliogenesis During Embryonic Neurodevelopment Under Inositol Deficiency" . | FRONTIERS IN NEUROLOGY 12 (2021) . |
APA | Yue, Huixuan , Li, Shen , Qin, Jiaxing , Gao, Tingting , Lyu, Jianjun , Liu, Yu et al. Down-Regulation of Inpp5e Associated With Abnormal Ciliogenesis During Embryonic Neurodevelopment Under Inositol Deficiency . | FRONTIERS IN NEUROLOGY , 2021 , 12 . |
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Abstract :
Interestingly, some protein domains are intrinsically disordered (abbreviated as IDD), and the disorder degree of same domains may differ in different contexts. However, the evolutionary causes and biological significance of these phenomena are unclear. Here, we address these issues by genome-wide analyses of the evolutionary and functional features of IDDs in 1,870 species across the three superkingdoms. As the result, there is a significant positive correlation between the proportion of IDDs and organism complexity with some interesting exceptions. These phenomena may be due to the high disorder of clade-specific domains and the different disorder degrees of the domains shared in different clades. The functions of IDDs are clade-specific and the higher proportion of post-translational modification sites may contribute to their complex functions. Compared with metazoans, fungi have more IDDs with a consecutive disorder region but a low disorder ratio, which reflects their different functional requirements. As for disorder variation, it's greater for domains among different proteins than those within the same proteins. Some clade-specific 'no-variation' or 'high-variation' domains are involved in clade-specific functions. In sum, intrinsic domain disorder is related to both the organism complexity and clade-specific functions. These results deepen the understanding of the evolution and function of IDDs.
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GB/T 7714 | Gao Chao , Ma Chong , Wang Huqiang et al. Intrinsic disorder in protein domains contributes to both organism complexity and clade-specific functions. [J]. | Scientific reports , 2021 , 11 (1) : 2985 . |
MLA | Gao Chao et al. "Intrinsic disorder in protein domains contributes to both organism complexity and clade-specific functions." . | Scientific reports 11 . 1 (2021) : 2985 . |
APA | Gao Chao , Ma Chong , Wang Huqiang , Zhong Haolin , Zang Jiayin , Zhong Rugang et al. Intrinsic disorder in protein domains contributes to both organism complexity and clade-specific functions. . | Scientific reports , 2021 , 11 (1) , 2985 . |
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Abstract :
Nitroaromatic compounds (NACs) are ubiquitous in the environment due to their extensive industrial applications. The recalcitrance of NACs causes their arduous degradation, subsequently bringing about potential threats to human health and environmental safety. The problem of how to effectively predict the toxicity of NACs has drawn public concern over time. Quantitative structure-activity relationship (QSAR) is introduced as a cost-effective tool to quantitatively predict the toxicity of toxicants. Both OECD (Organization for Economic Co-operation and Development) and REACH (Registration, Evaluation and Authorization of Chemicals) legislation have promoted the use of QSAR as it can significantly reduce living animal testing. Although numerous QSAR studies have been conducted to evaluate the toxicity of NACs, systematic reviews related to the QSAR modeling of NACs toxicity are less reported. The purpose of this review is to provide a thorough summary of recent QSAR studies on the toxic effects of NACs according to the corresponding classes of toxic response endpoints.
Keyword :
QSAR QSAR toxicity toxicity nitroaromatic compounds nitroaromatic compounds in silico modeling in silico modeling animal testing animal testing
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GB/T 7714 | Huang, Tao , Sun, Guohui , Zhao, Lijiao et al. Quantitative Structure-Activity Relationship (QSAR) Studies on the Toxic Effects of Nitroaromatic Compounds (NACs): A Systematic Review [J]. | INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES , 2021 , 22 (16) . |
MLA | Huang, Tao et al. "Quantitative Structure-Activity Relationship (QSAR) Studies on the Toxic Effects of Nitroaromatic Compounds (NACs): A Systematic Review" . | INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES 22 . 16 (2021) . |
APA | Huang, Tao , Sun, Guohui , Zhao, Lijiao , Zhang, Na , Zhong, Rugang , Peng, Yongzhen . Quantitative Structure-Activity Relationship (QSAR) Studies on the Toxic Effects of Nitroaromatic Compounds (NACs): A Systematic Review . | INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES , 2021 , 22 (16) . |
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