Three-dimensional quantitative structure activity relationships of quorum-sensing and biofilm inhibitors in gram-negative bacteria

Thirty N-acyl homoserine lactone (AHL) analogs with variable antibacterial activity and displaying inhibition of biofilm formation were selected to develop models for establishing three-dimensional quantitative structure-activity relationships (3D-QSAR). Comparative molecular field analysis (CoMFA) and comparative similarity indices analysis (CoMSIA) were carried out to determine the optimum structural requirements for selectivity and potency of quorum-sensing and bacterial biofilm inhibition. The best CoMFA model predicted a q² value of 0.519 and an r² value of 0.984 and revealed that electrostatic and steric properties play a significant role in potency and selectivity. The CoMSIA model predicted a q² value of 0.411 and an r² value of 0.938 based on a combination of steric, electrostatic, and hydrophobic effects. The analysis of the contour maps from each model provide insight into the structural requirements for increasing the activity of a compound. Consequently, manipulating the chemical and physical properties of substituted acyl groups on the homoserine lactone moiety can provide important information toward enhancing the antibacterial properties of the target chemical compound.     

Toxicity tests with luminescent photobacteria and quantitative structure activity relationships for nitroparaffins

EC₅₀ values of different nitroparaffins were determined by a photobacterium phosphoreum toxicity test. Octanol/water partition coefficients were determined by a reversed phase HPLC method. From these experimental data quantitative structure activity relationships were deduced which point to a dependence of toxicity on a “form factor” that includes the number of methyl and methylene groups in a molecule. The hypothesis will be formulated that the specific effects depend on the number of methylgroups and an equation for specific effects is given.     

Glyphosate application increased catabolic activity of gram-negative bacteria but impaired soil fungal community

Environmental Science and Pollution Research - Glyphosate is a non-selective organophosphate herbicide that is widely used in agriculture, but its effects on soil microbial communities are highly...     

Three-dimensional quantitative structure activity relationship (3D-QSAR) analysis for in vitro toxicity of chlorophenols to HepG2 cells

In the present paper, comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were applied to investigate two 3D-QSAR models for the cytotoxicity of chlorophenols. These models have evaluated the intensity of chlorophenols' toxicity on HepG2 cells in vitro. The CoMFA model has both high consistency and predictability. The contribution of the electrostatic field to biological activity is greater than that of the steric field. The CoMSIA model used in this study includes two fields, one is hydrophobic field, and the other is electrostatic field. The relative contribution of them is 0.789:0.211. Consisted with the CoMFA model, the CoMSIA electrostatic filed also plays a dominant role. The CoMFA and CoMSIA contour maps significantly elucidated that the electrostatic field is more important than the other fields and might be one of the reasons resulting in potential reactive mechanism involved in cell proliferation inhibition.     

Impact of silver nanoparticles on natural marine biofilm bacteria

There has been a recent increase in the use of silver nanoparticles (Ag NPs) in a wide range of consumer products due to their highly effective antimicrobial properties. However, Ag NPs give cause for concern since their wide use makes them likely to be released into aquatic ecosystems and potentially affect natural bacterial communities. In this study marine biofilms were grown in situ in a coastal site (Singapore Harbour) and exposed in the laboratory for a further 24 h to 0-2000 μg L⁻¹ of well characterised Ag NPs. Increasing concentrations of Ag NPs caused a significant decrease in biofilm volume and biomass, and Ag uptake by biofilms per unit of volume was also dependent on concentration. Terminal fragment length polymorphisms and subsequent cluster and phylogenetic analysis showed the presence of major bacterial groups in biofilms irrespective of treatment with Ag NPs. This implies that even at the highest concentrations studied these taxonomic groups were not displaced. Nevertheless, biofilm succession was impeded on Ag NP treated biofilms, affecting the relative abundance of major bacterial groups in the biofilm community, with potential longer term effects on biofilm development and function.     

Antimicrobial potential of the ionophore monensin on freshwater biofilm bacteria

Microorganisms play key roles in stream ecosystems, but comparatively little is known about the resilience of freshwater bacterial communities and their susceptibility to the chemical by-products of agricultural land use. Antibiotics used in the agricultural sector are of particular concern and have been detected in waterways associated with agricultural land. Despite widespread agricultural intensification globally and the sector's high antibiotic use, the effects of agricultural antibiotic by-products on stream microbial communities have yet to be characterised. We investigated the impacts of the antibiotic monensin on microbial biofilm communities in a simulated contamination event using streamside-replicated channels. A 24-h pulse experiment in flow channels precolonised by stream biofilm microbial communities contrasted the effects of monensin concentrations ranging from realistic to extreme toxicity levels (1–550 ug L^?1). Biofilm community composition was characterised immediately before and after the pulse for several weeks using automated ribosomal intergenic spacer analysis. Despite applying acutely toxic levels of monensin, only limited effects to biofilm community composition were detected immediately after antibiotic application, and these disappeared within 4 days. Rather, temporal factors drove biofilm differences, highlighting the overriding importance of wider, catchment-level, physiochemical hydrological influences on structuring freshwater biofilm communities, as opposed to localised and sporadic agricultural surface runoff contamination events containing antibiotics.     

Comparison of endotoxin levels and gram-negative bacteria under different conditions in microbial laboratories and a biowaste site

In this study, we assessed airborne endotoxin levels in university laboratories, hospital diagnostic laboratories, and a biowaste site. We also investigated indoor and outdoor sampling, sampling site, type of ventilation system, presence of open biowaste boxes, weather, and detection of Gram-negative bacteria (GNB). A total of 69 air samples were collected from 11 facilities in three institutions. Average total airborne endotoxin levels ranged from <0.01 to 10.02 EU m⁻³, with an overall mean of 1.03 EU m⁻³. Endotoxin levels were high in window-ventilated facilities, in facilities in which GNB were detected; levels were also high when it was rainy (all ps < 0.05). Endotoxin levels were significantly correlated with humidity (r = 0.70, p < 0.01). The presence of HVAC; humidity; and the presence of open biowaste boxes affect endotoxin levels in laboratories.     

Effect of formaldehyde on biofilm activity and morphology in an ultracompact biofilm reactor for carbonaceous wastewater treatment.

The effects of formaldehyde on biofilm morphology and biomass activity were investigated in an ultracompact biofilm reactor (UCBR) for carbonaceous wastewater treatment. The wastewater contained a fixed amount of glucose (with a chemical oxygen demand concentration of 600 mg/L) and an increasing concentration of formaldehyde (ranging from 21.4 to 271.1 mg/L). An influent formaldehyde concentration higher than 75 mg/L could facilitate filamentous growth (on biofilm) control and lead to a higher biofilm density, which is desirable as it enhanced the UCBR performance stability. However, at an influent formaldehyde concentration higher than 214.4 mg/L, biomass production was inhibited and deteriorations of biofilm morphology and biomass activity were observed. This study showed that it was desirable to maintain an influent formaldehyde concentration lower than 202.2 mg/L, as this concentration could achieve a good biofilm morphology while not inhibiting its microbial activity.     

Effects of low concentrations of the phenylurea herbicide diuron on biofilm algae and bacteria

A system of recirculating channels was used in this study to examine the long-term effects (29 d) of environmentally realistic concentrations of the herbicide diuron (from 0.07 to 7 μg L⁻¹) on biofilm communities. The autotrophic activity of biofilms was affected by this herbicide, as reflected by a marked decrease in the photosynthetic efficiency. Diuron exposure also increased chlorophyll-a content and reduced the biovolume of diatom taxa at low concentrations. The effects on bacteria were also remarkable. Bacterial abundance was reduced after a week of exposure to the herbicide at a range of concentrations. Effects were on the number of live bacteria and on the increase in the leucine-aminopeptidase activity. It is suggested that inputs of herbicides to the river ecosystem at low concentrations may cause a chain of effects in the biofilm, which include inhibitory effects on algae but also indirect effects on the relationships between biofilm components.     

Three-dimensional quantitative structure-activity relationship study for phenylsulfonyl carboxylates using CoMFA and CoMSIA

From both the comparative molecular field analysis (CoMFA) and the comparative molecular similarity indices analysis (CoMSIA), the paper describes two three-dimensional quantitative structure-activity relationship (3D-QSAR) models for the acute toxicity logEC50 (15 min-EC50 in micromoll(-1)) of 56 phenylsulfonyl carboxylates on Photobacterium phosphoreum. Two models yield the leave-one-out cross-validated correlation coefficient q2 values of 0.823 and 0.713, and the conventional correlation coefficient r2 values of 0.958 and 0.933, respectively. The achievement of higher q2 and r2 values of CoMFA model indicates the significance of correlation of steric and electrostatic fields with biological activities. The key features in the CoMFA contour maps are critical to trace the important properties and gain insight into the toxic mechanism of tested compounds. The quality of CoMSIA model is slightly lower than that of CoMFA in terms of q2 and r2 values. Not requiring molecular superposition, CoMSIA is faster than CoMFA in data processing.     

Ca2+对生物膜形态结构及其组分的影响

通过向序批式生物膜反应器(SBBR)中投加Ca2+,考察Ca2+对生物膜形态结构及其组分的影响,探究Ca2+在生物膜形成中的作用影响规律及其对生物膜反应器运行的影响,以期能为含钙废水处理及优化废水处理效果提供理论指导。研究结果表明,Ca2+浓度增加有助于生物膜形成,并提高生物膜结构致密性;连续少量增加Ca2+(1~2 mg/L)有助于挂膜初期(约10 d)有机物去除;然而Ca2+浓度过高则会抑制生物膜活性,影响其降解性:当Ca2+浓度超过120 mg/L时,氨氮去除率出现下降,当Ca2+浓度超过280 mg/L时,有机物和总氮去除率显著下降。对生物膜及其胞外多聚物(EPS)组分的分析表明,Ca2+不会刺激微生物分泌产生更多EPS,但会导致生物膜干重增加。     

染料废水生物膜中酶的作用特性与条件优化

通过对兼氧-好氧染料废水处理系统兼氧生物膜中脱氢酶、脂肪酶和酯酶的活性分析,研究了3种酶的作用特性以及最佳条件优化。试验结果表明,脱氢酶作为一种胞内酶,在出水水样中仍能检测到2.2%的活性存在;82.5%脂肪酶和79.9%的酯酶分布在生物膜中,这说明绝大多数脂肪酶和酯酶是与细胞相连或固定在细胞外多聚絮体基质中。0.4 mmol/L的抑制剂EDTA对脱氢酶活性有促进作用,而对脂肪酶和酯酶的抑制率分别达到59.8%和18.9%。正交试验结果表明,待测3种酶有最大活性的条件均为：温度为60℃,底物浓度为50 μmol/L,pH为8,在优化条件下待测酶活性可达常规作用条件的2.58～6.44倍。各因素对待测酶活性的影响强弱排序为：温度>底物浓度>pH。     

竹林土壤中甲基对硫磷降解菌的降解效果及其与土壤物理特性的关系

采用实验室控制试验研究了甲基对硫磷降解菌在竹林土壤生态系统中的降解效果及其与土壤物理特性的关系。试验结果表明,邻单胞菌（DLL-1）具有高效性,甲基对硫磷初始浓度为15 mg/kg干土,第5 d竹林土壤上、中和下层的降解率分别为88.6%、85.9%和79.2%,相应的半衰期为2.5、2.84与3.79 d。甲基对硫磷在土壤中的不同粒径范围吸附情况是不同的,从而影响DLL-1菌的降解效果,表现为土壤中粘粒含量与降解率呈显著正相关。孔隙度也是影响降解效果的一个因素,上中下3层的降解率随着孔隙度的减小而降低。     

油田水反硝化技术抑制硫酸还原菌

利用反硝化技术对江苏油田5个联合站的采出水,进行了添加不同抑制剂的浓度、种类、不同配比和接种DNB菌对SRB、DNB的菌落数量、硫化氢的产生量和氧化还原电位的影响的静态实验。研究结果表明:投加一定浓度的硝酸盐、亚硝酸盐和钼酸盐,对油田采出水SRB的生长都有不同程度的抑制作用,而同等浓度的抑制效果表现为亚硝酸盐>硝酸盐>钼酸盐,同时投加DNB和0.3～0.5 g/L(比例为1∶1)的亚硝酸盐/硝酸盐可较好地抑制油田采出水中的SRB和硫化氢的产生,其中0.5 g/L抑制效果最明显,可抑制硫化氢的产生10 d以上,SRB和硫化氢抑制率分别可达87%和98%。以不同药剂的常压静态腐蚀实验结果表明,抑制剂的腐蚀速率比杀菌剂和缓蚀剂略高,但低于石油天然气行业中标准规定的0.0076 mm/a,也远低于对照样的0.152 mm/a。     

重力流排水管道内流态对生物膜菌落结构的影响

为探究排水管内壁面剪切力与生物菌落结构之间的关系,基于排水管道内流态与壁面剪切应力二维回归模型,建立了3套管道生物膜培养装置,利用微电级技术获得了3种不同剪切力条件下生物膜厚度随时间变化规律,结果显示：剪切力分别为1.12、1.29和1.45 Pa时,对应生物膜稳定厚度分别为（2.40±0.15）、（2.70±0.15）和（2.20±0.15）mm。结合高通量测试技术与溶解氧微电级技术研究了不同壁面剪切力对生物膜菌落结构的影响,得出F=1.29 Pa为异养菌最适生长的剪切力,有利于COD的去除,COD去除率达到40.13%。