Docking-assisted 3D-QSAR studies on xanthones as <Emphasis Type="Italic">α</Emphasis>-glucosidase inhibitors

Recently, a series of xanthone analogues has been identified as α-glucosidase inhibitors. To provide deeper insight into the three-dimensional (3D) structural requirements for the activities of these molecules, CoMFA and CoMSIA approaches were employed on 54 xanthones to construct 3D-QSAR models. Their bioactive conformations were first investigated by docking studies and optimized by subsequent molecular dynamics (MD) simulations using the homology modeled structure of the target protein. Based on the docking/MD-determined conformers, 3D-QSAR studies generated several significant models in terms of 47 molecules as the training set. The best model (CoMSIA-SHA) yielded q ² of 0.713, r ² of 0.967 and F of 140.250. The robustness of the model was further externally confirmed by a test set of the remaining molecules (q ² = 0.793, r ² = 0.902, and k = 0.905). Contour maps provided much information for future design and optimization of new compounds with high inhibitory activities towards α-glucosidase.

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Graphical Abstract CoMSIA/SHA contour map of xanthone α-glucosidase inhibitor

     

Dimethyl sulfide emission behavior from landfill site with air and water control

Municipal solid waste landfills are responsible for odors affecting the environment and human health. Dimethyl sulfide (DMS) is one of the major odorous compounds known for its low odor threshold and wide distribution. This study examined the generation, migration and emission of DMS in four artificial landfill-simulating reactors: Reactor 1 and Reactor 2, running under anaerobic and semi-aerobic conditions, respectively, without leachate recirculation; and Reactor 3 and Reactor 4, running under anaerobic and semi-aerobic conditions, respectively, with leachate recirculation. From the odor control perspective, aeration can efficiently inhibit maximum DMS headspace concentration by 31.7–93.7%, especially with the functioning of leachate recirculation. However, leachate recirculation in anaerobic conditions may double the DMS emission concentration but may also shorten the period over which DMS is effective because of the upward migration of liquid DMS in the recirculated leachate. The DMS generation was active in the acidification and methane fermentation phase of the simulated landfill and was possibly affected by the volatile fatty acid concentration, chemical oxygen demand, total organic carbon concentration and pH of the leachate, as well as total organic carbon in the refuse. Most significantly, DMS emission can be effectually dealt with by aeration along with leachate recirculation.     

武夷山试点经验及改进建议:南方集体林区国家公园保护的困难和改革的出路

国家公园体制试点在2015年1月国家发展和改革委员会等十三部委印发《建立国家公园体制试点方案》后正式开启,并在中央办公厅、国务院办公厅2017年印发《建立国家公园体制总体方案》(以下简称《总体方案》)指导下形成普遍规范,2020年基本完成(臧振华等,2020).2020年是国家公园体制试点收官之年,在2021年初总结试...     

基于DPSIR模型的国家大型煤电基地生态效应评估指标体系

国家大型煤电基地的规划建设是《中国国民经济和社会发展"十二五"规划纲要》中的重要内容,也是我国未来能源发展战略的重要举措。随着社会经济的不断发展,对人类活动生态效应的评估也越来越受到关注,对国家大型煤电基地生态效应的评估是确保煤电基地区域可持续发展的重要步骤。我国煤电基地多分布在北部干旱半干旱的生态脆弱区,区域生态环境直接影响到我国京津唐、东北城市群、华北东北两个主要粮食基地的生态安全,乃至直接影响到国家生态安全。因此,对国家大型煤电基地生态效应进行科学评估至关重要。基于DPSIR(驱动力Driving force—压力Pressure—状态State—影响Impact—响应Response)概念模型,以内蒙古锡林郭勒盟煤电基地为主要研究区域,从社会经济、资源能源、生态环境三个相关系统中梳理出43个评估指标,构建了国家大型煤电基地生态效应评估指标体系,以期科学评估国家大型煤电基地建设运营过程中的生态效应。     

二氧化硫对小麦的氧化胁迫及其某些信号分子的调节

通过在密闭的培养箱中一次性通入不同体积浓度的SO₂气体,研究了小麦幼苗超氧自由基O2-含量和3种抗氧化酶活性的变化,探讨了信号分子水杨酸、乙烯和过氧化氢对SO₂氧化胁迫的调节作用.结果表明,当通入10和40 μl·L^-1 SO₂时,小麦叶片中O2-含量递增,过氧化物酶(POD)和过氧化氢酶(CAT)活性增强,但超氧化物歧化酶(SOD)活性降低.当SO₂浓度达到50 μl·L^-1时,POD和CAT活性也开始降低,此时叶片尖端出现坏死,叶片绿色部位滋生大量真菌.用1 mmol·L^-1水杨酸(SA)(pH6.5)浸泡小麦干种子6 h,或用10 mmol·L^-1 H₂O₂浸泡幼苗,O2-含量低于对照植株,而3种酶的活性高于对照植株,均可有效地减轻SO₂的氧化胁迫.在SO₂熏蒸下,乙烯显著抑制3种酶的活力,提高O2-的形成速率.SA与乙烯同时使用时,SA几乎完全消除了乙烯的负面作用.     

不同有机酸对铅胁迫小麦幼苗的缓解作用

研究了在铅胁迫条件下,加入外源有机酸对小麦铅毒害的缓解效应。结果表明,低浓度的草酸和乙酸能增加铅胁迫小麦叶绿素含量,不同程度地提高SOD、CAT、POD活性,降低MDA含量,而高浓度草酸和乙酸及柠檬酸对此则无明显的缓解作用;乙酸处理减少根系活跃吸收面积,柠檬酸能明显提高根系活力。草酸对铅胁迫的缓解效果最明显。     

Development,Optimization, and Characterization of PEGylated Nanoemulsion of Prostaglandin E1 for Long Circulation

Lipo-PGE1 is the most widely used formulation of PGE1 in clinic. However, PGE1 is easier to leak out from lipo-PGE1 and this will lead to the phlebophlogosis when intravenous injection. The stability of lipo-PGE1 in storage and in vivo is also discounted. The aim of this study is to develop a long-circulating prostaglandin E1-loaded nanoemulsion modified with 1,2-distearoyl-sn-glycero-3-phosphoethanolamine-N-[methoxy(polyethylene glycol)-2000] (DSPE-PEG) to improve the stability and pharmacokinetics profiles of lipo-PGE1. PEGylated PGE1 nanoemulsion was prepared using a dispersing-homogenized method. The stability of nanoemulsion in 1 month was investigated. Pharmacokinetic studies were employed to evaluate the in vivo profile of the optimized nanoemulsion. The optimized nanoemulsion PGE1-PEG2000(1%)-NE showed an oil droplet size <100 nm with a surface charge of ?14 mV. Approximately, 97% of the PGE1 was encapsulated in the nanoemulsion. The particle size, zeta potential, and drug loading of PGE1-PEG2000(1%)-NE were stable in 1 month. After PGE1-PEG2000(1%)-NE was intravenously administered to rats, the area under curve (AUC) and half-life of PGE1 were, respectively, 1.47-fold and 5.98-fold higher than those of lipo-PGE1 (commercial formulation). PGE1-PEG2000(1%)-NE was an ideal formulation for prolonging the elimination time of PGE1. This novel parenteral colloidal delivery system of PGE1 has a promising potential in clinic use.     

Isolation and characterization of a novel linear-plasmid phage from the sediment of the Mariana Trench

Highlights
1. HMP1 is the first bacteriophage that was isolated from hadal sediment, the water depth at which HMP1 was isolated is the highest on record up to now.
2. The isolation of HMP1 extends the habitat of linear plasmid phages from the surface to the deep ocean.
3. The genomic and morphological features of HMP1 provide hints with regard to the vertical exchange of viral communities in the ocean.
4. HMP1 and Halomonas sp. MT08-1 contribute a useful phage-host system for in-depth analysis of the life strategy of viruses and their interactions with bacterial hosts in extreme hadal environments.     

江苏滨海湿地芦苇和互花米草光合特性对模拟增温的响应

滨海湿地生态系统具有较高的初级生产力,是地球生态系统主要的碳库之一。然而,气候变暖和外来物种入侵通过改变植物光合特征性能使这一碳库的稳定性存在诸多的不确定性。利用在江苏盐城芦苇湿地和互花米草湿地建设的两个增温观测站,采用便携式光合荧光测量系统研究了本土植物芦苇（Phragmites australis）和入侵物种互花米草（Spartina alterniflora）光合特性对模拟增温的响应特征和机制。光合作用日调查变化曲线显示,增温使芦苇的净光合速率（P_n）、气孔导度（G_s）、蒸腾速率（T_r）和水分利用效率（WUE）都发生了显著的下降,但互花米草的各同名参数却表现出相反的变化特征,表明增温使互花米草的生理机能增强,促进了光合作用;根据P_n和胞间CO₂浓度（C_i）的变化趋势推断互花米草和芦苇光合速率变化均为非气孔限制因素驱动。利用直角双曲线修正模型拟合的光响应曲线结果显示,芦苇增温组的光响应曲线位于对照组下方,互花米草增温组的光响应曲线位于对照组上方;增温降低了所研究植物的光补偿点（LCP）,表明增温可提高两种植物利用弱光的能力;增温增加了互花米草光补偿点（LCP）和光饱和点（LSP）间值域范围,从而揭示了增温可有效提高互花米草利用光合有效辐射的能力;增温降低了芦苇的暗呼吸速率（R_d）,芦苇受到增温的胁迫,在减缓新陈代谢的同时也减弱了光合作用,而互花米草表现出相反特征。由此推测增温条件下入侵植物互花米草同化大气CO₂的能力（即碳汇能力）优于本土植物芦苇,这也是互花米草成为入侵物种的主要原因之一。     

基于PSR模型的国家公园综合灾害风险评估指标体系构建

灾害会对社会-生态系统产生严重影响,造成重大的社会、经济、环境等方面的损失,科学地对灾害风险进行评估是进行防灾减灾的基础工作。自然保护地是区域灾害风险管理热点地区,在国家公园体制试点建设与自然保护地体系改革中,国家公园作为保护重要生态系统并保障全民公益性的重要的自然保护地类型之一,管理目标的多样性,决定了其具有多风险源-多受体的灾害风险特征,因此,进行全面有效的灾害风险评估是支持国家公园生态系统管理、游客管理、社区管理等具体管理目标的必要环节。在明确国家公园灾害风险的特征与内涵的基础上,以国际减灾署灾害风险定量评估框架为依据,细分灾害风险源和风险受体,然后针对国家公园不同类型的灾害风险受体,以灾害风险源的危险性与灾害风险受体的脆弱性(包含敏感性、暴露性和适应性)衡量灾害风险度,结合压力-状态-响应(Pressure-State-Response, PSR)模型,构建了适用于国家公园综合灾害风险管理的评估指标体系,旨在为国家公园的灾害风险管理提供理论基础和科学依据,服务于国家公园多元化管理目标。