Validation is a crucial aspect of quantitative structure-activity relationship (QSAR) modeling. The present paper shows that traditionally used validation parameters (leave-one-out Q(2) for internal validation and predictive R-2 for external validation) may be supplemented with two novel parameters r(m)(2) and R-p(2) for a stricter test of validation. The parameter r(m)(2) (overall) penalizes a model for large differences between observed and predicted values of the compounds of the whole set (considering both training and test sets) while the parameter R-p(2) penalizes model R-2 for large differences between determination coefficient of nonrandom model and square of mean correlation coefficient of random models in case of a randomization test. Two other variants of r(m)(2) parameter, r(m) (2)((LOO)) and r(m (test))(2), penalize a model more strictly than Q(2) and R-pred(2) respectively. Three different data sets of moderate to large size have been used to develop multiple models in order to indicate the suitability of the novel parameters in QSAR studies. The results show that in many cases the developed models could satisfy the requirements of conventional parameters (Q(2) and R-pred(2)) but fail to achieve the required values for the novel parameters r(m)(2) and R-p(2). Moreover, these parameters also help in identifying the best models from among a set of comparable models. Thus, a test for these two parameters is suggested to be a more stringent requirement than the traditional validation parameters to decide acceptability of a predictive QSAR model, especially when a regulatory decision is involved.
We have produced annual estimates of national and global gas flaring and gas flaring efficiency from 1994 through 2008 using low light imaging data acquired by the Defense Meteorological Satellite Program (DMSP). Gas flaring is a widely used practice for the disposal of associated gas in oil production and processing facilities where there is insufficient infrastructure for utilization of the gas (primarily methane). Improved utilization of the gas is key to reducing global carbon emissions to the atmosphere. The DMSP estimates of flared gas volume are based on a calibration developed with a pooled set of reported national gas flaring volumes and data from individual flares. Flaring efficiency was calculated as the volume of flared gas per barrel of crude oil produced. Global gas flaring has remained largely stable over the past fifteen years, in the range of 140 to 170 billion cubic meters (BCM). Global flaring efficiency was in the seven to eight cubic meters per barrel from 1994 to 2005 and declined to 5.6 m(3) per barrel by 2008. The 2008 gas flaring estimate of 139 BCM represents 21% of the natural gas consumption of the USA with a potential retail market value of $68 billion. The 2008 flaring added more than 278 million metric tons of carbon dioxide equivalent (CO(2)e) into the atmosphere. The DMSP estimated gas flaring volumes indicate that global gas flaring has declined by 19% since 2005, led by gas flaring reductions in Russia and Nigeria, the two countries with the highest gas flaring levels. The flaring efficiency of both Russia and Nigeria improved from 2005 to 2008, suggesting that the reductions in gas flaring are likely the result of either improved utilization of the gas, reinjection, or direct venting of gas into the atmosphere, although the effect of uncertainties in the satellite data cannot be ruled out. It is anticipated that the capability to estimate gas flaring volumes based on satellite data will spur improved utilization of gas that was simply burnt as waste in previous years.
Pentacyclic triterpenes are secondary plant metabolites widespread in fruit peel, leaves and stem bark. In particular the lupane-, oleanane-, and ursane triterpenes display various pharmacological effects while being devoid of prominent toxicity. Therefore, these triterpenes are promising leading compounds for the development of new multi-targeting bioactive agents. Screening of 39 plant materials identified triterpene rich (>0.1% dry matter) plant parts. Plant materials with high triterpene concentrations were then used to obtain dry extracts by accelerated solvent extraction resulting in a triterpene content of 50 - 90%. Depending on the plant material, betulin (birch bark), betulinic acid (plane bark), oleanolic acid (olive leaves, olive pomace, mistletoe sprouts, clove flowers), ursolic acid (apple pomace) or an equal mixture of the three triterpene acids (rosemary leaves) are the main components of these dry extracts. They are quantitatively characterised plant extracts supplying a high concentration of actives and therefore can be used for development of phytopharmaceutical formulations.
In recent years, few classes of natural products have received as much attention as phenolics and polyphenols. This special issue of Molecules, "Phenolics and Polyphenolics", is a remarkable confirmation of this trend. Several aspects related to phenolics chemistry, comprising the several classes, will be discussed. In addition, the increasing interest in phenolics' biological activities is covered, and several works addressing this matter are referred.
The potential antifungal effects of Thymus vulgaris L., Thymus tosevii L., Mentha spicata L., and Mentha piperita L. (Labiatae) essential oils and their components against 17 micromycetal food poisoning, plant, animal and human pathogens are presented. The essential oils were obtained by hydrodestillation of dried plant material. Their composition was determined by GC-MS. Identification of individual constituents was made by comparison with analytical standards, and by computer matching mass spectral data with those of the Wiley/NBS Library of Mass Spectra. MIC’s and MFC’s of the oils and their components were determined by dilution assays. Thymol (48.9%) and p-cymene (19.0%) were the main components of T. vulgaris, while carvacrol (12.8%), a-terpinyl acetate (12.3%), cis-myrtanol (11.2%) and thymol (10.4%) were dominant in T. tosevii. Both Thymus species showed very strong antifungal activities. In M. piperita oil menthol (37.4%), menthyl acetate (17.4%) and menthone (12.7%) were the main components, whereas those of M. spicata oil were carvone (69.5%) and menthone (21.9%). Mentha sp. showed strong antifungal activities, however lower than Thymus sp. The commercial fungicide, bifonazole, used as a control, had much lower antifungal activity than the oils and components investigated. It is concluded that essential oils of Thymus and Mentha species possess great antifungal potential and could be used as natural preservatives and fungicides.
The effects of four extracting solvents [absolute ethanol, absolute methanol, aqueous ethanol (ethanol: water, 80: 20 v/v) and aqueous methanol (methanol: water, 80: 20 v/v)] and two extraction techniques (shaking and reflux) on the antioxidant activity of extracts of barks of Azadirachta indica, Acacia nilotica, Eugenia jambolana, Terminalia arjuna, leaves and roots of Moringa oleifera, fruit of Ficus religiosa, and leaves of Aloe barbadensis were investigated. The tested plant materials contained appreciable amounts of total phenolic contents (0.31-16.5 g GAE/100g DW), total flavonoid (2.63-8.66 g CE/100g DW); reducing power at 10 mg/mL extract concentration (1.36-2.91), DPPH. scavenging capacity (37.2-86.6%), and percent inhibition of linoleic acid (66.0-90.6%). Generally higher extract yields, phenolic contents and plant material antioxidant activity were obtained using aqueous organic solvents, as compared to the respective absolute organic solvents. Although higher extract yields were obtained by the refluxing extraction technique, in general higher amounts of total phenolic contents and better antioxidant activity were found in the extracts prepared using a shaker.
Global land cover is one of the essential terrestrial baseline datasets available for ecosystem modeling, however uncertainty remains an issue. Tools such as Google Earth offer enormous potential for land cover validation. With an ever increasing amount of very fine spatial resolution images (up to 50 cm x 50 cm) available on Google Earth, it is becoming possible for every Internet user (including non remote sensing experts) to distinguish land cover features with a high degree of reliability. Such an approach is inexpensive and allows Internet users from any region of the world to get involved in this global validation exercise. The Geo-Wiki Project is a global network of volunteers who wish to help improve the quality of global land cover maps. Since large differences occur between existing global land cover maps, current ecosystem and land-use science lacks crucial accurate data (e.g., to determine the potential of additional agricultural land available to grow crops in Africa), volunteers are asked to review hotspot maps of global land cover disagreement and determine, based on what they actually see in Google Earth and their local knowledge, if the land cover maps are correct or incorrect. Their input is recorded in a database, along with uploaded photos, to be used in the future for the creation of a new and improved hybrid global land cover map.
Anaerobic digestion is an optimal way to treat organic waste matter, resulting in biogas and residue. Utilization of the residue as a crop fertilizer should enhance crop yield and soil fertility, promoting closure of the global energy and nutrient cycles. Consequently, the requirement for production of inorganic fertilizers will decrease, in turn saving significant amounts of energy, reducing greenhouse gas emissions to the atmosphere, and indirectly leading to global economic benefits. However, application of this residue to agricultural land requires careful monitoring to detect amendments in soil quality at the early stages.
Antimicrobial activities of the crude ethanolic extracts of five plants were screened against multidrug resistant (MDR) strains of Escherichia coli, Klebsiella pneumoniae and Candida albicans. ATCC strains of Streptococcus mutans, Staphylococcus aureus, Enterococcus faecalis, Streptococcus bovis, Pseudimonas aeruginosa, Salmonella typhimurium, Escherichia coli, Klebsiella pneumoniae and Candida albicans were also tested. The strains that showed resistance against the maximum number of antibiotics tested were selected for an antibacterial assay. The MDR strains were sensitive to the antimicrobial activity of Acacia nilotica, Syzygium aromaticum and Cinnamum zeylanicum, whereas they exhibited strong resistance to the extracts of Terminalia arjuna and Eucalyptus globulus. Community-acquired infections showed higher sensitivity than the nosocomial infections against these extracts. The most potent antimicrobial plant was A. nilotica (MIC range 9.75-313 mu g/ml), whereas other crude plant extracts studied in this report were found to exhibit higher MIC values than A. nilotica against community acquired as well as nosocomial infection. This study concludes that A. nilotica, C. zeylanicum and S. aromaticum can be used against multidrug resistant microbes causing nosocomial and community acquired infections.
The mangrove ecosystem is a largely unexplored source for actinomycetes with the potential to produce biologically active secondary metabolites. Consequently, we set out to isolate, characterize and screen actinomycetes from soil and plant material collected from eight mangrove sites in China. Over 2,000 actinomycetes were isolated and of these approximately 20%, 5%, and 10% inhibited the growth of Human Colon Tumor 116 cells, Candida albicans and Staphylococcus aureus, respectively, while 3% inhibited protein tyrosine phosphatase 1B (PTP1B), a protein related to diabetes. In addition, nine isolates inhibited aurora kinase A, an anti-cancer related protein, and three inhibited caspase 3, a protein related to neurodegenerative diseases. Representative bioactive isolates were characterized using genotypic and phenotypic procedures and classified to thirteen genera, notably to the genera Micromonospora and Streptomyces. Actinomycetes showing cytotoxic activity were assigned to seven genera whereas only Micromonospora and Streptomyces strains showed anti-PTP1B activity. We conclude that actinomycetes isolated from mangrove habitats are a potentially rich source for the discovery of anti-infection and anti-tumor compounds, and of agents for treating neurodegenerative diseases and diabetes.