Health Risk Assessments Based on Existing Data of Arsenic, Chromium, Lead, and Zinc in China's Air

<div><p>ABSTRACT</p><p>Health risk assessments of As, Cr, Pb, and Zn in air in China were carried out from a national perspective. Concentrations of the four metals in air were gathered from published literature. Health risk assessment models recommended by the U.S. Environmental Protection Agency (USEPA) were applied to quantitatively characterize risk values of the metals by considering different age groups. Results showed that the atmospheric metal concentrations in most regions of China were lower than their inhalation reference concentrations provided by the USEPA, or limited values provided by China. Non-carcinogenic hazard values of the four metals in different regions of China were all lower than 1, indicating no or low non-carcinogenic hazard. However, the probabilities of carcinogenic risk values for As and Cr exceeding the acceptable value (1.0E-05) were 9% and 10% on a national scale, respectively. Some regions, such as Shanxi, Chongqing, Liaoning, and Shanghai, should be studied in more detail. Despite uncertainties, the results of this study provide information on the health risk of As, Cr, Pb, and Zn in air in China.</p></div

Additional file 5: of New insights on unspecific peroxygenases: superfamily reclassification and evolution

Selection analyses data for UPOs. (XLSX 119 kb

Additional file 6: of New insights on unspecific peroxygenases: superfamily reclassification and evolution

Selection analyses data for CPOs. (XLSX 109 kb

Computational Study Exploring the Interaction Mechanism of Benzimidazole Derivatives as Potent Cattle Bovine Viral Diarrhea Virus Inhibitors

Bovine viral diarrhea virus (BVDV) infections are prevailing in cattle populations on a worldwide scale. The BVDV RNA-dependent RNA polymerase (RdRp), as a promising target for new anti-BVDV drug development, has attracted increasing attention. To explore the interaction mechanism of 65 benzimidazole scaffold-based derivatives as BVDV inhibitors, presently, a computational study was performed based on a combination of 3D-QSAR, molecular docking, and molecular dynamics (MD) simulations. The resultant optimum CoMFA and CoMSIA models present proper reliabilities and strong predictive abilities (with <i>Q</i>² = 0. 64, <i>R</i>²_ncv = 0.93, <i>R</i>²_pred = 0.80 and <i>Q</i>² = 0. 65, <i>R</i>²_ncv = 0.98, <i>R</i>²_pred = 0.86, respectively). In addition, there was good concordance between these models, molecular docking, and MD results. Moreover, the MM-PBSA energy analysis reveals that the major driving force for ligand binding is the polar solvation contribution term. Hopefully, these models and the obtained findings could offer better understanding of the interaction mechanism of BVDV inhibitors as well as benefit the new discovery of more potent BVDV inhibitors

Additional file 13: of New insights on unspecific peroxygenases: superfamily reclassification and evolution

Figure S9 An MSA of the clusters formed for the functional divergence analysis showing the Type-I functional divergent sites highlighted with black color. (TIF 7611 kb

Additional file 9: of New insights on unspecific peroxygenases: superfamily reclassification and evolution

Figure S5 Selection analysis on UPOs using aBSREL, a branch-site model. Thicker branches have a p-value < 0.05 showing evidence of undergoing positive diversifying selection. (TIF 1225 kb

Additional file 1: of New insights on unspecific peroxygenases: superfamily reclassification and evolution

Table S1 Number of putative sequences obtained in 35 different fungal species using the pipeline. (DOCX 13 kb

Additional file 16: of New insights on unspecific peroxygenases: superfamily reclassification and evolution

Table S3 Information of all the fungal genome sequences used in this study. (XLSX 38 kb

Additional file 3: of New insights on unspecific peroxygenases: superfamily reclassification and evolution

Table S2 The binding cavity analysis of all the predicted structures of newly found UPOs. The binding pockets are shown in surface and the aromatic residues are shown in sticks. (DOCX 13720 kb

Additional file 17: of New insights on unspecific peroxygenases: superfamily reclassification and evolution

Table S4 CPO sequences and MroUPO used in this study. (DOCX 14 kb