Elemental distribution and source analysis of atmospheric aerosols from Meycauayan, Bulacan, Philippines.

One of the industrialized cities in the Philippines is Meycauayan, Bulacan. This study reports the elemental distribution and source apportionment in eight varying land cover-land use type sampling points located along the Marilao-Meycauayan- Obando Rivers System. Elemental analysis was conducted using a scanning electron microscope coupled with energy dispersive x-ray. Cu, Pb, Zn, Cr, Mn, As, Cd, Co, Fe, Ni, Ti, and V concentrations were determined using Inductively Coupled Plasma Mass Spectrometry, and Hg concentrations by Mercury analyzer. Principal component analysis (PCA), hierarchical cluster analysis (HCA), and Pearson's r correlation were used to analyze different sources of heavy metals and its corresponding land use-land cover type. The aerosol samples showed the presence of heavy metals Pb and Hg, elements that were also detected in trace amounts in the water measurements. Concentrations of heavy metals such as Cu, Fe, Pb, Zn, V, Ni, and As found in the atmospheric aerosols and urban dusts were attributed to anthropogenic sources such as residential, commercial and industrial wastes. Other source of aerosols in the area were traffic and crustal emissions in Meycauayan. Using HCA, there are 3 clusters observed based on the similar sets of heavy metals: (1) AQS1 (Caingin), AQS2 (Banga), and AQS8 (Malhacan); (2) AQS3(Calvario), AQS4 (Camalig), and AQS5(Langka); (3) AQS1(Sto Nino-Perez), and (AQS7) (Sterling). These groups are related based on different land use setting such as residential/commercial, agricultural, and commercial/industrial areas. Our study recommends the need to address heavy metal pollution in Meycauayan in support to the ongoing implementation of laws and regulations by the local and private sectors.

In Silico Approach in the Evaluation of Pro-Inflammatory Potential of Polycyclic Aromatic Hydrocarbons and Volatile Organic Compounds through Binding Affinity to the Human Toll-Like Receptor 4.

Polycyclic aromatic hydrocarbons (PAHs) and volatile organic compounds (VOCs) are widespread across the globe, existing in the environment in complex mixtures potentially capable of initiating respiratory illnesses. Here, we use an in silico approach to evaluate the potential pro-inflammatory effects of various carcinogenic PAHs and VOCs through their binding affinity towards the human toll-like receptor 4 (TLR4). For receptors and ligands, RCSB Protein Data Bank and PubChem were used in obtaining their 3D structures, respectively. Autodock Vina was utilized to obtain the best docking poses and binding affinities of each PAH and VOC. Out of the 14 PAHs included in this study, indeno(1,2,3-cd)pyrene, benzo(ghi)perylene, and benzo[a]pyrene had the highest binding affinity values of -10, -9, and -8.9 kcal/mol, respectively. For the VOCs, out of the 10 compounds studied, benzene, 1,4-dichlorobenzene, and styrene had the highest binding affinity values of -3.6, -3.9, and -4.6 kcal/mol, respectively. Compounds with higher affinity than LPS (-4.1 kcal/com) could potentially induce inflammation, while compounds with lower affinity would be less likely to induce an inflammatory response. Meanwhile, molecular dynamics simulation and RMSF statistical analysis proved that the protein, TLR4, stably preserve its conformation despite ligand interactions. Overall, the structure of the TLR4 was considered inflexible.

In Silico Insights on the Pro-Inflammatory Potential of Polycyclic Aromatic Hydrocarbons and the Prospective Anti-Inflammatory Capacity of Andrographis paniculata Phytocompounds.

Inflammation linked to various diseases is the biological response to certain stimuli. The pro-inflammatory potential of Polycyclic Aromatic Hydrocarbons (PAHs) as potential inducers of inflammation bound to the Toll-like Receptor 4 (TLR4) and the anti-inflammatory capacity of A. paniculata (AP) phytocompounds as prospective inhibitors of the Nuclear Factor Kappa B (NF-κB) p50 transcription factor are investigated via in silico techniques. The molecular docking of the PAHs and AP phytocompounds is performed in AutoDock Vina by calculating their binding energies. The molecular dynamics simulations (MDS) of the apo and ligand-bound complex of the top binding ligands were performed in CABS-flex. The agonists, which included the PAHs indeno(1,2,3-cd)pyrene (IP), and dibenz(a,h)anthracene (DahA), had the highest binding energies of -10 kcal/mol and -9.2 kcal/mol, respectively. The most stable antagonists in the binding site with binding energies to the NF-κB p50 were the AP phytocompounds with -5.6 kcal/mol for ergosterol peroxide and -5.3 kcal/mol for 14-deoxy-14,15-dehydroandrographolide. The MDS of the apo human TLR4 and PAH-bound TLR4, and the apo p50 and the AP phytocompound-bound NF-κB p50 showed minimal fluctuations. These results reveal that IP and DahA are significant inducers of inflammation, whereas ergosterol peroxide and 14-deoxy-14,15-dehydroandrographolide are inhibitors of the NF-κB pathway. Furthermore, the study theorizes that any inflammatory activity induced by PAH can be potentially inhibited by A. paniculata phytocompounds.

Early atmospheric detection of carbon dioxide from carbon capture and storage sites.

UNLABELLED: The early atmospheric detection of carbon dioxide (CO2) leaks from carbon capture and storage (CCS) sites is important both to inform remediation efforts and to build and maintain public support for CCS in mitigating greenhouse gas emissions. A gas analysis system was developed to assess the origin of plumes of air enriched in CO2, as to whether CO2 is from a CCS site or from the oxidation of carbon compounds. The system measured CO2 and O2 concentrations for different plume samples relative to background air and calculated the gas differential concentration ratio (GDCR = -ΔO2/ΔCO2). The experimental results were in good agreement with theoretical calculations that placed GDCR values for a CO2 leak at 0.21, compared with GDCR values of 1-1.8 for the combustion of carbon compounds. Although some combustion plume samples deviated in GDCR from theoretical, the very low GDCR values associated with plumes from CO2 leaks provided confidence that this technology holds promise in providing a tool for the early detection of CO2 leaks from CCS sites. IMPLICATIONS: This work contributes to the development of a cost-effective technology for the early detection of leaks from sites where CO2 has been injected into the subsurface to enhance oil recovery or to permanently store the gas as a strategy for mitigating climate change. Such technology will be important in building public confidence regarding the safety and security of carbon capture and storage sites.