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Animal life in the chemoautotrophic ecosystem of the hypogenic groundwater cave of Ayyalon (Israel): A summing up
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作者 F. D. Por Ch. Dimentman +1 位作者 A. Frumkin I. Naaman 《Natural Science》 2013年第4期7-13,共7页
Seven years after the discovery of the chemoautotrophic sulfidic groundwater site of the Ayyalon cave, its macrofauna can be fully reviewed. It consists of six endemic stygobiont and troglo-biont crustaceans and other... Seven years after the discovery of the chemoautotrophic sulfidic groundwater site of the Ayyalon cave, its macrofauna can be fully reviewed. It consists of six endemic stygobiont and troglo-biont crustaceans and other arthropods and two species still with unclear status. The taxonomic list is followed by brief discussions on the systematics of the species as well as by a few comments concerning the eventual broader zoogeographical and speleological implications of the Ayyalon faunistic findings, as they appeared in literature. 展开更多
关键词 Chemoautotrophy Sulfidic GROUNDWATERS hypogenic POOL Ophel BIOME Extremophily Anaerobism Ayyalon CAVE Thermosbaenacea
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基于药效团模型及虚拟筛选方法发现EphB4全新抑制剂 被引量:8
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作者 邵鑫 衣倩颖 杨春蕾 《中国药科大学学报》 CAS CSCD 北大核心 2016年第1期38-47,共10页
采用计算机模拟手段,通过建立3D-QSAR模型、虚拟筛选及分子对接方法发现恶性肿瘤治疗靶标EphB4潜在的抑制剂。首先,通过Catalyst/HypoGen算法建立药效团模型。其中最好的模型Hypo1具有最高的科雷尔值(Correl值):0.96,最低的RMS值:0.89,... 采用计算机模拟手段,通过建立3D-QSAR模型、虚拟筛选及分子对接方法发现恶性肿瘤治疗靶标EphB4潜在的抑制剂。首先,通过Catalyst/HypoGen算法建立药效团模型。其中最好的模型Hypo1具有最高的科雷尔值(Correl值):0.96,最低的RMS值:0.89,与固定消耗值(fixed cost):89.20最接近的总消耗值(total cost):101.26,和最高的Δ消耗值(Δcost值):89.14。随后,Hypo1经过测试集验证及Fischer随机验证,并用于筛选化合物数据库。然后利用类药性筛选及分子对接手段进一步减少分子数量。最终,根据预测活性分析、对接得分值及结合模式分析,得到23个具有全新骨架的化合物作为Eph B4的潜在抑制剂可用于后续研究。 展开更多
关键词 EPHB4 3D-QSAR模型 虚拟筛选 分子对接 Catalyst/HypoGen算法 肿瘤靶标
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eEF2K蛋白同源模建及其抑制剂小分子的虚拟筛选研究 被引量:2
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作者 黎玉梅 孔研 +3 位作者 于大永 宋昱 唐川 史丽颖 《中国药房》 CAS 北大核心 2019年第16期2199-2205,共7页
目的:筛选潜在的真核生物延伸因子2激酶(eEF2K)抑制剂小分子,为eEF2K抑制剂的设计和研发提供参考。方法:采用同源模建技术构建eEF2K蛋白晶体结构模型,并进行Loop优化和分子动力学优化,借助SAVES在线服务器从Verify3D、EERAT和拉氏图等3... 目的:筛选潜在的真核生物延伸因子2激酶(eEF2K)抑制剂小分子,为eEF2K抑制剂的设计和研发提供参考。方法:采用同源模建技术构建eEF2K蛋白晶体结构模型,并进行Loop优化和分子动力学优化,借助SAVES在线服务器从Verify3D、EERAT和拉氏图等3个方面对上述模型进行评估。收集55个eEF2K抑制剂小分子,使用InsightⅡ软件以其中的28个(编号为奇数,设为训练集)为基础构建具有活性预测能力的Hypogen药效团模型,以另外27个(编号为偶数,设为测试集)进行验证,通过拟合活性[即半数抑制浓度的负对数(p IC50)]预测值与真实值并借助Ligand profiler热图筛选最优药效团模型。结合上述药效团模型和Lipinski五规则、分子对接方法进行eEF2K抑制剂小分子的虚拟筛选。结果与结论:所建eEF2K蛋白晶体结构模型的整体质量因素得分为93.697,其中83.33%的氨基酸Verify3D得分≥0.2,且位于不允许区的氨基酸占氨基酸总数的1.7%,其氨基酸构象及骨架结构合理,模型可靠性高。共构建了9个具有活性预测功能的Hypogen药效团模型(02~10号),其中03号药效团模型包含2个氢键受体和2个共轭芳香环,可更好地区分活性及非活性分子,其pIC50预测值与真实值拟合最好(相关系数为0.665 3),具有较好的预测能力和较高的可靠性。通过虚拟筛选最终获得9个潜在的eEF2K抑制剂小分子(pIC50预测值为1.074~1.185,分子与蛋白相互作用的Dcoking-score得分为-9.730^-7.467),其中Pro268、Asp267、Gln171、Phe121、Glu212可能是e EF2K抑制剂与靶点蛋白相互作用的关键氨基酸,作用方式包括氢键、盐桥、疏水等。上述分子有望成为e EF2K抑制剂研发的先导化合物。 展开更多
关键词 真核延伸因子2激酶 抑制剂小分子 同源模建 Hypogen药效团 分子对接 虚拟筛选
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基于虚拟筛选的3DQSAR药效团设计CDC25B抑制剂 被引量:2
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作者 李煜 晋文燕 +2 位作者 李红莲 王润玲 马英 《天津医科大学学报》 2018年第2期131-134,共4页
目的:用计算机辅助药物设计的方法发现潜在的CDC25B抑制剂。方法:用Hypogen方法研究CDC25B抑制剂。cost分析、测试集预测和Fisher检验用来验证该模型的可靠性。随后,运用hypo-1-CDC25B对ZINC数据库进行筛选,得到符合成药五规则的26个化... 目的:用计算机辅助药物设计的方法发现潜在的CDC25B抑制剂。方法:用Hypogen方法研究CDC25B抑制剂。cost分析、测试集预测和Fisher检验用来验证该模型的可靠性。随后,运用hypo-1-CDC25B对ZINC数据库进行筛选,得到符合成药五规则的26个化合物,26个化合物进行分子对接得到6个对接得分高的化合物。结果:通过分子对接研究,发现6个化合物有较好的亲和力。结论:发现6个潜在的CDC25B抑制剂,这有助于发现治疗癌症的强有力的先导化合物。 展开更多
关键词 CDC25B Hypogen 分子对接
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Mapping Supergene/Hypogene Alteration Signatures with Landsat ETM+ Data: Paishanlou Gold Mine, Liaoning Province, China
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作者 Malogo J M Kongola 《Journal of China University of Geosciences》 SCIE CSCD 2005年第1期38-44,共7页
Noise removal routines (destriping) were performed on Landsat ETM+ data as adjustments for atmospheric and distortion factors, prior to further image enhancement and interpretation. The image enhancement techniques w... Noise removal routines (destriping) were performed on Landsat ETM+ data as adjustments for atmospheric and distortion factors, prior to further image enhancement and interpretation. The image enhancement techniques were contrast stretching, density slicing, spatial filtering, Fourier analysis, brightness inversion, band combinations, and band ratioing. It has been revealed that, owing to the presence of gossans at Paishanlou, the mixture of iron oxide and clay minerals affects the spectral reflectance in satellite data. The mineral and hydrothermal composite images with band ratios 5/7+5/4+3/1 RGB and 5/7+3/1+4/3 RGB, respectively, yielded the best results for their sensitivity to lithologic variables, and lack of statistical redundancy. Ratio 3/1 clearly highlighted ferric (Fe 3+ ) iron; 5/4 depicted ferrous (Fe 2+ ) iron, and 5/7 depicted clays, carbonates, and hydroxyl bearing minerals. Vegetation was also successfully discriminated by ratio 5/7. Finally, coupled with field surveys, petrographical and geochemical data, the observed anomalies led to the discovery of three new sites, which are gold mineralized. The prime objective of this study was to map supergene and/or hypogene signatures in the gold mineralized areas using Landsat ETM+ data at Paishanlou. 展开更多
关键词 GOLD SIGNATURES hypogene/supergene alteration Landsat ETM+.
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Geochemistry of Host and Altered Rocks in the Nahran Area, Tarom Zone (NW Iran): Implication for Determining of Mineralization Processes in the Alteration Environment
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作者 Nasrin Bayrami Tosanloo Hamid Reza Peyrowan +1 位作者 Seyed Jamal Sheikhzakariee Ali Reza Jafari Rad 《Open Journal of Geology》 2017年第3期374-394,共21页
The Nahran area is located in the Northeast of Zanjan in the Northwest of Iran. This area with 20,000 km2 is part of the Tarom volcanic-plutonic zone which lies between the longitudes 49°7'7.8"E and 36&#... The Nahran area is located in the Northeast of Zanjan in the Northwest of Iran. This area with 20,000 km2 is part of the Tarom volcanic-plutonic zone which lies between the longitudes 49°7'7.8"E and 36°41'25.74"E near to the Nahran village. The Nahran altered zone is part of large-scale syncline, which is oriented from Sirdan to Altinkosh with an axial length of 9 km. A systematic study of petrographical and geochemical data of Nahran samples reveals they are andesite, trachyandesite to dacite composition and have metaluminous to peraluminous and calc-alkaline affinity. Four alteration zones of propylitic, medium and advanced argillic and silicific zones could be identified in the area. According to our finding, combination of both supergene and hypogene process has an effective role in the development of alteration in the Nahran alteration zone. 展开更多
关键词 Tarom Nahran ALTERATION HYPOGENE SUPERGENE
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中药中乙酰胆碱酯酶抑制剂药效团模型的虚拟筛选 被引量:3
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作者 张莉莉 林昊 +4 位作者 褚欣虹 郭鸿 周雅青 邓雁如 王莉宁 《华西药学杂志》 CAS CSCD 2022年第4期353-360,共8页
目的采用计算机辅助药物设计筛选中药中潜在的乙酰胆碱酯酶(AChE)抑制剂。方法通过HypoGen算法构建药效团模型,并用Cost分析、测试集预测和Fischer检验验证模型的可靠性。对常用于治疗阿尔兹海默症的石菖蒲、熟地黄、黄芪、川芎、远志... 目的采用计算机辅助药物设计筛选中药中潜在的乙酰胆碱酯酶(AChE)抑制剂。方法通过HypoGen算法构建药效团模型,并用Cost分析、测试集预测和Fischer检验验证模型的可靠性。对常用于治疗阿尔兹海默症的石菖蒲、熟地黄、黄芪、川芎、远志、当归、茯苓、甘草、丹参、枸杞子、党参、益智仁和制首乌等13味中药的化学成分数据库进行药物的吸收、分配、代谢、排泄和毒性(ADMET)初步筛选。然后将最佳药效团模型用于进一步筛选,并应用CDOCKER分子对接筛选出有潜力的AChE小分子抑制剂。结果根据验证结果筛选出由3个疏水中心、1个正电离子中心和1个芳环中心等5种药效特征元素组成的最佳药效团模型(r=0.95,RMSD=0.93,Δcost=62.11)。筛选出药效团模型预测值和对接得分值排序靠前的6个化合物。结论制备的6个化合物作为AChE潜在的抑制剂可用于后续研究。 展开更多
关键词 乙酰胆碱酯酶抑制剂 中药 化学成分 TCMSP数据库 HypoGen药效团 虚拟筛选 CDOCKER分子对接 阿尔兹海默症 药物的吸收、分配、代谢、排泄和毒性
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甲状旁腺素受体激动剂3D药效团模型的构建与应用 被引量:2
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作者 朱冬吉 林克江 尤启冬 《药物生物技术》 CAS CSCD 2012年第5期437-442,共6页
甲状旁腺素能增加人体骨密度和骨强度,是治疗骨质疏松症最有效的多肽类药物之一,但至今缺乏具有相应功能的小分子药物。根据计算机辅助药物设计原理,采用Discovery Studio 2.5软件包,以14个甲状旁腺素(PTH)受体激动剂及其突变类似物为... 甲状旁腺素能增加人体骨密度和骨强度,是治疗骨质疏松症最有效的多肽类药物之一,但至今缺乏具有相应功能的小分子药物。根据计算机辅助药物设计原理,采用Discovery Studio 2.5软件包,以14个甲状旁腺素(PTH)受体激动剂及其突变类似物为训练集,利用活性构象限制的方法,采用HypoGen算法构建出具有活性预测功能的3D药效团模型。其中最好的药效团模型含有1个阳离子基团(PI),3个疏水中心(H)和1个氢键供体(HBD)。同时应用该模型成功预测出16个测试集分子的活性,经交叉验证表明该模型达到95%的置信水平,具有良好的活性预测能力。该药效团可以用于后续抗骨质疏松症小分子药物的筛选,指导相应的药物优化,同时所采用的限制构象的药效团生产方法为基于多肽的药物设计提供了一个新的思路。 展开更多
关键词 骨质疏松症 甲状旁腺素(PTH) 计算机辅助药物设计(CADD) 药效团 HypoGen算法 激动剂
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A Preliminary Study on Silver Isotopic Composition in Polymetallic Ore Deposits in Eastern China 被引量:2
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作者 Ge Dong Hai-Zhen Wei +5 位作者 Yuanfeng Zhu Xi Liu Qi Guo Wei Pu Yibo Lin Junlin Wang 《Journal of Earth Science》 SCIE CAS CSCD 2022年第1期100-108,共9页
A preliminary survey of silver isotopic composition in four polymetallic ores in eastern China shows a larger variation inδ^(109)Ag from-0.014‰to+0.983‰,which is within the total ranges for the entire respective or... A preliminary survey of silver isotopic composition in four polymetallic ores in eastern China shows a larger variation inδ^(109)Ag from-0.014‰to+0.983‰,which is within the total ranges for the entire respective ore deposit types worldwide.The diversity of silver isotopic compositions in oredeposits reported here and previous studies seemed to preclude simple isotopic links to particular sources,but reflected the silver isotope fractionation in transport-and deposit-related processes instead.Theδ^(109)Ag values in supergene samples from the Qixiashan Pb-Zn-Ag polymetallic deposit are more positive,in consistent with the statistical δ^(109)Ag distribution from-0.4‰to+2.2‰in 36 pieces of supergene ore samples around the World,which reflects the diverse controls on silver isotope fractionation from the first-order thermodynamic effect,reduction-mediated reaction,remobilization of silver with surficial low-temperature weathering processes.The hypogene samples in Dazhuangzi orogenic Au-Ag ore deposit,have δ^(109)Ag values close to 0,which implies that equilibrium partitioning associated with metal sources at the high-temperature does not result in a resolvable difference in silver isotopic compositions.By contrast,the hypogene samples which are dominated by pyrite without visible silver minerals (i.e.,skarn iron ore deposit in Edongnan) have shown the largest variation range of δ^(109)Ag,followed by that from the porphyry copper ore in Zijinshan.It could be concluded that the surface adsorption and/or lattice substitution are important factors to control Ag isotope fractionation in oreforming processes,especially for skarn deposits with only pyrite.The perspective of silver isotope shows great potentials to understand the processes that lead to the concentrations of metals to economic levels and to constrain the physicochemical conditions during ore-mineralization in metallic ore-deposits. 展开更多
关键词 silver isotopic composition hypogene ore deposits supergene ore deposits metal transport ore deposits
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A Supergene Differentiation Model for Orebearing Granitic Magma
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作者 孟良义 《Science China Chemistry》 SCIE EI CAS 1993年第4期499-506,共8页
According to the features of geophysics, experimental petrology, granite geology and geochemistry, the differentiations of ore-bearing granitic magmas are discussed. It is put forward that only the supergene different... According to the features of geophysics, experimental petrology, granite geology and geochemistry, the differentiations of ore-bearing granitic magmas are discussed. It is put forward that only the supergene differentiations of ore-bearing granitic magma might exist, instead of the hypogene one of the magma. Based on it, a supergene differentiation model for the ore-bearlng granitic magma is presented. 展开更多
关键词 ore-bearing granitie MAGMA HYPOGENE DIFFERENTIATION SUPERGENE DIFFERENTIATION model.
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