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.     

Optimization of biodiesel production from waste cooking oil using ion-exchange resins

Waste cooking oil is a potential substitution of refined vegetable oil for the production of biodiesel due to the low cost of raw material and for solving their disposal problem. In this study, optimization of esterification process of free fatty acids in artificially acidified soybean oil with oleic acid has been carried out using methanol as an agent and ion exchange resin as a heterogeneous catalyst. The esterification reaction has been investigated based on the mass balance of the developed model. The model has been validated against experimental data and effects of temperature and catalyst weight have been analyzed. Thereafter, optimization process has been fulfilled for two different objective functions as conversion of acid oil and benefit. Optimization results indicated that the maximum conversion of acid is 95.95%, which is achievable at 4.48-g catalyst loading and reaction temperature of 120°C. Maximum benefit was obtained as US$0.057 per batch of reaction at a catalyst amount of 1 g and temperature of 120°C.     

Coagulation of highly turbid suspensions using magnesium hydroxide: effects of slow mixing conditions

Laboratory experiments were carried out to study the effects of slow mixing conditions on magnesium hydroxide floc size and strength and to determine the turbidity and total suspended solid (TSS) removal efficiencies during coagulation of highly turbid suspensions. A highly turbid kaolin clay suspension (1,213?±?36 nephelometric turbidity units (NTU)) was alkalized to pH 10.5 using a 5 M NaOH solution; liquid bittern (LB) equivalent to 536 mg/L of Mg²⁺ was added as a coagulant, and the suspension was then subjected to previously optimized fast mixing conditions of 100 rpm and 60 s. Slow mixing speed (20, 30, 40, and 50 rpm) and time (10, 20, and 30 min) were then varied, while the temperature was maintained at 20.7?±?1 °C. The standard practice for coagulation-flocculation jar test ASTM D2035-13 (2013) was followed in all experiments. Relative floc size was monitored using an optical measuring device, photometric dispersion analyzer (PDA 2000). Larger and more shear resistant flocs were obtained at 20 rpm for both 20- and 30-min slow mixing times; however, given the shorter duration for the former, the 20-min slow mixing time was considered to be more energy efficient. For slow mixing camp number (Gt) values in the range of 8,400–90,000, it was found that the mixing speed affected floc size and strength more than the time. Higher-turbidity removal efficiencies were achieved at 20 and 30 rpm, while TSS removal efficiency was higher for the 50-rpm slow mixing speed. Extended slow mixing time of 30 min yielded better turbidity and TSS removal efficiencies at the slower speeds.     

Assessment of heavy metal and organic contaminants levels along the Libyan coast using transplanted mussels (Mytilus galloprovincialis)

Within the framework of the MYTIOR project in 2009, heavy metals and organic compounds contaminations were assessed in transplanted mussels in 16 different stations along the coasts of Libya. These stations were located at miles offshore industrial/urban sources but in open sea providing original results related to the background contamination rather than linked to a specific coastal source of pollutants. Results indicated mercury (Hg, 0.045–0.066 mg/kg dry weight (dw)), lead (Pb, 0.44–0, 71 mg/kg dw) and copper (Cu, 3.56–4.21 mg/kg dw) were in the same range or at lower value than control for all stations. Chromium (Cr) in Meleta (3.08 mg/kg dw) and Bomba (3.80 mg/kg dw) and Cadmium values in all stations (1.21–2.41 mg/kg dw) were above control. Meleta, stations from the gulf of Syrt and the three eastern stations were the most affected stations by nickel (max at 5.83 mg/kg dw in Syrt) when zinc was in the same range (141–197 mg/kg dw) and above the control (92 mg/kg dw) at all stations. Polycyclic aromatic hydrocarbon (PAH) levels were found in the range of 16.8–42.8 mg/kg (dry weight) indicating low levels along the Libyan coast with acenaphthene and benzo (a, b, k) pyrenes detected mainly in western Libya. The study of PAH ratios indicated a mixed petrogenic/pyrolytic origin. The only polychlorinated biphenyls (PCBs) found in Libya were PCB 101 in one location and PCB 153 in Tripoli, Garrapoli, Syrt, Ras Lanuf and Benghazi (1.2–1.9 μg/kg dw). Insecticides were lower than control in all stations except DDT, only detected in Misratah (3.5 μg/kg dw). Overall, the results indicated a low background contamination and a low pollution extent according to the environmental pressure occurring offshore the Libyan coast.     

The effect of EDDS and citrate on the uptake of lead in hydroponically grown Matthiola flavida

Root and shoot lead concentrations and the impact of chelating agents on these were investigated in two populations of the novel metallophyte Matthiola flavida. Plants were exposed in hydroponics to Pb(NO₃)₂, supplied alone, or in combination with citric acid, or EDDS. When supplied at concentrations expected to bind about 95% of the Pb in a solution containing 1-μM Pb (1000 μM citrate or 3.1 μM EDDS, respectively), the root and shoot Pb concentrations were dramatically lowered, in comparison with a 1-μM free ionic Pb control exposure. A 1-mM EDDS + 1-μM Pb treatment decreased the plants’ Pb concentrations further, even to undetectable levels in one population. At 100 μM Pb in a 1-mM EDDS-amended solution the Pb concentration increased strongly in shoots, but barely in roots, in comparison with the 1-μM Pb + 1-mM EDDS treatment, without causing toxicity symptoms. Further increments of the Pb concentration in the 1-mM EDDS-amended solution, i.e. to 800 and 990 μM, caused Pb hyperaccumulation, both in roots and in shoots, associated with a complete arrest of root growth and foliar necrosis. M. flavida seemed to be devoid of constitutive mechanisms for uptake of Pb-citrate or Pb-EDDS complexes. Hyperaccumulation of Pb-EDDS occurred only at high exposure levels. Pb-EDDS was toxic, but is much less so than free Pb. Free EDDS did not seem to be toxic at the concentrations tested.     

Simultaneous spectrophotometric determination of crystal violet and malachite green in water samples using partial least squares regression and central composite design after preconcentration by dispersive solid-phase extraction

In this paper, a simple, fast, and inexpensive method is introduced for the simultaneous spectrophotometric determination of crystal violet (CV) and malachite green (MG) contents in aquatic samples using partial least squares regression (PLS) as a multivariate calibration technique after preconcentration by graphene oxide (GO). The method was based on the sorption and desorption of analytes onto GO and direct determination by ultraviolet–visible spectrophotometric techniques. GO was synthesized according to Hummers method. To characterize the shape and structure of GO, FT-IR, SEM, and XRD were used. The effective factors on the extraction efficiency such as pH, extraction time, and the amount of adsorbent were optimized using central composite design. The optimum values of these factors were 6, 15 min, and 12 mg, respectively. The maximum capacity of GO for the adsorption of CV and MG was 63.17 and 77.02 mg g^?1, respectively. Preconcentration factors and extraction recoveries were obtained and were 19.6, 98% for CV and 20, 100% for MG, respectively. LOD and linear dynamic ranges for CV and MG were 0.009, 0.03–0.3, 0.015, and 0.05–0.5 (μg mL^?1), respectively. The intra-day and inter-day relative standard deviations were 1.99 and 0.58 for CV and 1.69 and 3.13 for MG at the concentration level of 50 ng mL^?1, respectively. Finally, the proposed DSPE/PLS method was successfully applied for the simultaneous determination of the trace amount of CV and MG in the real water samples.     

Developing an environmental water quality monitoring program for Haraz River in Northern Iran

Water quality management plans are an indispensable strategy for conservation and utilization of water resources in a sustainable manner. One common industrial use of water is aquaculture. The present study is an attempt to use statistical analyses in order to prepare an environmental water quality monitoring program for Haraz River, in Northern Iran. For this purpose, the analysis of a total number of 18 physicochemical parameters was performed at 15 stations during a 1-year sampling period. According to the results of the multivariate statistical methods, the optimal monitoring would be possible by only 3 stations and 12 parameters, including NH₃, EC, BOD, TSS, DO, PO₄, NO₃, TDS, temperature, turbidity, coliform, and discharge. In other words, newly designed network, with a total number of 36 measurements (3 stations × 12 parameters = 36 parameters), could achieve exactly the same performance as the former network, designed based on 234 measurements (13 stations × 18 parameters = 234 parameters). Based on the results of cluster, principal component, and factor analyses, the stations were divided into three groups of high pollution (HP), medium pollution (MP), and low pollution (LP). By clustering the stations, it would be possible to track the water quality of Haraz River, only by one station at each cluster, which facilitates rapid assessment of the water quality in the river basin. Emphasizing on three main axes of monitoring program, including measurement parameters, sampling frequency, and spatial pattern of sampling points, the water quality monitoring program was optimized for the river basin based on natural conditions of the study area, monitoring objectives, and required financial resources (a total annual cost of about US $2625, excluding the overhead costs).     

Groundwater depth and elevation interpolation by kriging methods in Mohr Basin of Fars province in Iran

Prediction of groundwater depth and elevation is important in quantitative water management especially in arid areas. There are several basins in southwest of Iran, in Zagross Mountain, in which the water wells are distributed along a narrow elliptic ring band around the region. To find the most applicable interpolation method, both of the groundwater depth and elevation are predicted by different kriging methods. It is found that the groundwater elevation and depth can be predicted by different methods. Furthermore, it is found that the methods in which the trend is eliminated predicted the groundwater elevation and depth in central part of the region is with less standard error. Furthermore, the methods with no trend elimination, predicted the groundwater depths with less error near the water wells. Dividing the area to hydro-geologically homogeneous sub-areas improved the interpolation precision.