Molecular docking analysis on antifungal properties of acid condensate produced from palm kernel shell

The rise in the number of fungi that resisted antifungal action is of serious concern nowadays. In this study, the potential of acid condensate (AC) produced from microwave-assisted pyrolysis of palm kernel shell (PKS) was investigated for its antifungal properties through molecular docking evaluation. The phenolic-rich AC was determined for its chemical compositions using the GC–MS analysis where compounds with the highest phenolics content were further evaluated (using the Autodock Tools 1.5.7) for its potential enzymes/protein binding properties. From the GC–MS analysis, catechol, guaiacol and syringol were present at highest percentages. This directly correlates with results obtained from the molecular docking works where all these ligands managed to bind (indicated by H-bond, π-stacking, hydrophobic interaction) with some of the amino acid at the active sites which indicate its potential to inhibit substrate binding of this enzyme. As a conclusion, this study demonstrated the potential use of AC from agricultural biomass such as PKS as a natural-based antifungal agent that can reduce environmental and health impacts.     

不同分子量的腐殖酸存在下2种无机砷的生物毒性效应研究

水环境中天然有机质会与砷形成络合物,进而影响砷的迁移、转化和生物毒性。研究利用超滤方法将腐殖酸(humic acid, HA)分为5个不同分子量的组分,以大型溞为受试生物,探究了不同分子量HA存在下砷对大型溞的毒性效应。结果表明,不同分子量的HA均缓解了As(Ⅲ)和As(Ⅴ)对大型溞的氧化应激损伤和细胞膜损伤,并降低了砷对MT的诱导量。其中1～30 k Da的HA对砷的缓解效果最好,1 k Da的HA毒性缓解效果最差,可能的原因是HA与砷的络合增加溶液中络合态砷的含量,而络合态砷难以进入细胞并被生物利用。不同分子量的HA对砷毒性的缓解差异与其跟砷的络合比例不同有关。     

Meta-analysis of the differential effects of habitat fragmentation and degradation on plant genetic diversity

Genetic diversity is a key factor for population survival and evolution. However, anthropogenic habitat disturbance can erode it, making populations more prone to extinction. Aiming to assess the global effects of habitat disturbance on plant genetic variation, we conducted a meta-analysis based on 92 case studies obtained from published literature. We compared the effects of habitat fragmentation and degradation on plant allelic richness and gene diversity (equivalent to expected heterozygosity) and tested whether such changes are sensitive to different life-forms, life spans, mating systems, and commonness. Anthropogenic disturbance had a negative effect on allelic richness, but not on gene diversity. Habitat fragmentation had a negative effect on genetic variation, whereas habitat degradation had no effect. When we examined the individual effects in fragmented habitats, allelic richness and gene diversity decreased, but this decrease was strongly dependent on certain plant traits. Specifically, common long-lived trees and self-incompatible species were more susceptible to allelic richness loss. Conversely, gene diversity decreased in common short-lived species (herbs) with self-compatible reproduction. In a wider geographical context, tropical plant communities were more sensitive to allelic richness loss, whereas temperate plant communities were more sensitive to gene diversity loss. Our synthesis showed complex responses to habitat disturbance among plant species. In many cases, the absence of effects could be the result of the time elapsed since the disturbance event or reproductive systems favoring self-pollination, but attention must be paid to those plant species that are more susceptible to losing genetic diversity, and appropriate conservation should be actions taken.     

分子识别作用下光催化降解偶氮染料酸性红GR

合成了β-环糊精(β-CD)与偶氮染料酸性红GR(ARGR)的包结物,并采用红外光谱仪对ARGR、β-CD及β-CD与ARGR的包结物进行了表征,表征结果显示,β-CD与ARGR的包结物的特征峰的峰形和强度与β-CD相似,但峰位有明显的偏移,说明ARGR进入了β-CD空腔与β-CD发生了分子识别作用。采用TiO2作为催化剂,研究了β-CD分子识别后ARGR的光催化降解行为,实验结果表明,在ARGR质量浓度为20.0 mg/L、β-CD浓度为1.8×10-5 mol/L、体系pH为4.0、TiO2加入量为1.0 g/L、光催化反应时间为60 min的条件下,经β-CD分子识别后ARGR的光催化降解率可达100%。     

氯化消毒过程对抗生素的降解行为及其毒性效应的影响研究进展

抗生素的大量使用导致其通过各种途径进入到污水处理厂、地表水甚至饮用水源水中.在污水处理厂二级出水排放之前以及自来水的生产和供应过程中,都必须进行氯化消毒处理以杀灭病原微生物.在此过程中,抗生素一方面可能被氯化降解,另一方面也可能转化成毒性更高的降解产物.因此,了解抗生素在氯化消毒过程中的降解行为对于明确其生态和健康风险至关重要.本文在大量文献资料调研的基础上,综述了不同种类抗生素的氯化降解行为及其影响因素,分析了抗生素氯化降解前后的毒性效应,提出了今后研究的方向.     

锚定金属离子-螯合物的介孔硅除磷性能研究

采用3种介孔硅分子筛制备了锚定金属离子-螯合物的介孔硅吸附剂。系统研究了硅分子筛、螯合剂、金属离子和吸附时间等因素对吸附剂磷吸附性能的影响。结果表明,硅分子筛、螯合物和金属离子对吸附剂的磷吸附性能有显著的影响,其对介孔硅吸附剂磷吸附量影响的顺序分别为:SBA15>MCM41>MCM48,Fe-SH-MCM41<相似文献   

改进测定水中氨氮分子吸收光谱法的试验研究

水中氨氮含量是反应水质状况的重要指标。文章对测定水中氨氮气相分子吸收光谱法(标准号HJ/T195-2005)进行了改进试验研究。第一,对氧化剂的配比进行了改进,使氨氮的测定范围扩展至100μg。第二,对标准HJ/T195-2005中直接使用亚硝酸钠标准溶液做标准曲线的处理方式也做了探讨。通过一系列对比实验认为,应用硫酸铵标准溶液做工作曲线更加准确合理。最后应用改进后的气相分子吸收光谱法和纳氏比色法或滴定法对多种实际废水样品进行同时测定。结果表明,改进后的气相分子吸收光谱法测定氨氮的范围更宽,灵敏度更高和准确度更好。     

高分子树脂与介孔分子筛吸附-脱附VOCs性能对比

采用溶剂热法制备介孔聚二乙烯基苯(PDVB)树脂,并以介孔分子筛MCM-41、SBA-15为参照,从吸附-脱附甲苯、邻二甲苯、均三甲苯性能和高湿度下的疏水性能方面对其进行对比研究.结果表明,PDVB具有最大的比表面积1219.1m2/g,其对低浓度甲苯吸附量约为介孔分子筛的2倍,同时吸附性能几乎不受水汽影响.随着VOCs分子尺寸增加,3种吸附剂对VOCs的饱和吸附量均有所增加,但PDVB的穿透吸附量明显高于分子筛.热重分析表明,在200℃以下3种吸附剂上吸附的有机分子均能脱附完全,具有优良的脱附再生性能.     

有机粘土疏水性吸附过程的分子模拟:烷基碳原子数和有机物logK_(ow)的影响

基于从分子尺度上解析改性剂烷基碳原子数和有机物疏水性对有机粘土吸附能力的影响机制,以从头算的量子化学计算方法(MP2/6-31g(d))模拟了有机粘土在水溶液中的吸附过程.通过计算吸附前后几何构型、能量、化学键和电荷分布等参数的变化,分析了影响有机粘土疏水性吸附的关键因素,并对疏水性吸附作用力的化学本质进行了初步探讨.计算结果表明,烷基碳原子数增加对提高有机物吸附能的作用并不显著,长链烷基提高有机粘土吸附容量的真正原因在于其可提供更多的有机物吸附位.有机物的疏水性(以正辛醇-水分配系数logKow表征)是影响疏水性吸附过程的关键因子,水分子的引力作用对疏水性吸附具有决定性影响,理论上解释了普遍存在的有机物吸附量与logKow呈正相关的实验现象.疏水性吸附力的作用前提是有机物为疏水性,即当水分子的引力作用较弱时疏水性作用力才可以表现出来;而对于亲水性有机物,疏水性吸附力会被水分子的引力所抵消,吸附强度减弱.模拟红外光谱和电荷分布结果表明,吸附前后无化学键断裂和电子得失的发生,只有原子电荷密度的微小变化,据此推测疏水性吸附力以分子间弱相互作用力——London色散力为主.     

NO在分子筛ZSM-5催化剂上催化氧化动力学研究

研究了常温下NO在疏水型高硅分子筛ZSM-5上的氧化反应.结果发现,NO在分子筛ZSM-5表面氧化的同时,伴随着明显的吸附过程,待吸附饱和后释放出NO2.相比于活性炭,高硅分子筛ZSM-5上NO氧化受水汽影响较小,303K饱和湿气下,NO稳态转化率只比干气下降低6%.在排除内、外扩散影响的条件下,于等温积分反应器中研究了稳定阶段NO氧化的本征动力学,根据不同温度下X～W/FA0及NO分压数据,计算了反应速率,建立简化的动力学模型并获得了反应速率方程,结果表明其拟合复相关系数较高.