A molecular modelling approach for identifying antiviral selenium-containing heterocyclic compounds that inhibit the main protease of SARS-CoV-2: an in silico investigation.

Coronavirus disease 2019 (COVID-19), an infectious disease caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has been declared a global pandemic by the World Health Organization, and the situation worsens daily, associated with acute increases in case fatality rates. The main protease (Mpro) enzyme produced by SARS-CoV-2 was recently demonstrated to be responsible for not only viral reproduction but also impeding host immune responses. The element selenium (Se) plays a vital role in immune functions, both directly and indirectly. Thus, we hypothesised that Se-containing heterocyclic compounds might curb the activity of SARS-CoV-2 Mpro. We performed a molecular docking analysis and found that several of the selected selenocompounds showed potential binding affinities for SARS-CoV-2 Mpro, especially ethaselen (49), which exhibited a docking score of -6.7 kcal/mol compared with the -6.5 kcal/mol score for GC376 (positive control). Drug-likeness calculations suggested that these compounds are biologically active and possess the characteristics of ideal drug candidates. Based on the binding affinity and drug-likeness results, we selected the 16 most effective selenocompounds as potential anti-COVID-19 drug candidates. We also validated the structural integrity and stability of the drug candidate through molecular dynamics simulation. Using further in vitro and in vivo experiments, we believe that the targeted compound identified in this study (ethaselen) could pave the way for the development of prospective drugs to combat SARS-CoV-2 infections and trigger specific host immune responses.

Depth-related dynamics of physicochemical characteristics and heavy metal accumulation in mangrove sediment and plant: Acanthus ilicifolius as a potential phytoextractor.

The focus of this study was to determine the depth-wise variability of physicochemical properties (i.e., pH, TOC, TN, and EC), and heavy metals (i.e., Pb, Cu, Zn, As, and Cr) concentration, and the associated biological and ecological risks of the mangrove sediment. The accumulation of metal contents and the phytoremediation and phytoextraction were also investigated in a mangrove species, Acanthus ilicifolius. The mangrove sediment consists of a higher proportion of sand fraction (56.6-74.7%) followed by clay (10-28%) and silt (10.1-15. 7%) fractions. The concentrations (mg/kg) of Pb, Cu, Zn, As, and Cr were ranged from 22.05-34.3, 8.58-22.77, 85.07-114, 5.56-12.91, and 0.98-5.12 in all the sediment layers. The hierarchy of the mean metal concentration in sediment was Zn (102 mg/kg) > Pb (25.6 mg/kg) > Cu (14.8 mg/kg) > As (8.79 mg/kg) > Cr (2.74 mg/kg) respectively. The examined metal concentrations were below the respective average shale values (ASVs). The degree of environmental, ecological, and biological risks was minimal according to various pollution indices like geoaccumulation index (Igeo), contamination factor (CF), and pollution load index (PLI). According to sediment quality guidelines (SQGs), the adverse biological risk effect was not likely to occur. The result of the potential ecological risk index (PERI) demonstrated that the study area was in the low-risk condition as the corresponded RI value < 100. A combined influence of geogenic and anthropogenic factors was identified as the metal sources by multivariate analysis. The study found that the accumulation rate of the metal contents was higher in leaves than that of roots. The mean descending metal concentration values were Zn (107) > Pb (28. 7) > Cu (16.9) > As (11.2) > Cr (4.99) in leaves and Zn (104.32) > Pb (27.02) > Cu (15.29) > As (10.39) > Cr (3.80) in roots. The translocation and bioaccumulation factors of heavy metals suggested that the mangrove plant species, A. ilicifolius can be used for phytoremediation and phytoextraction since the bio-concentration factor and translocation factor > 1. The studied species exhibited the metal tolerance associated with two following strategies, metal exclusion, and metal accumulation. However, excess metal tolerance can impact the surrounding marine environment.

Bioaccumulation and heavy metal concentration in tissues of some commercial fishes from the Meghna River Estuary in Bangladesh and human health implications.

Despite the beneficial aspect of aquatic food's consumption, bioaccumulation of toxic metals in fish can enhance the health risk for the consumers. Heavy metals were measured from editable tissues of some commercial fish species like Latis calcarifer, Silonia silondia, Clupisoma garua, Planiliza subviridis, Otolithoides pama, Tenulosa ilisa, Rhinomugil corsula, and Aila coila in the Meghna river estuary in Noakhali district. Heavy metals such as As, Pb, Cd, Cu, and Cr were detected by ICP-MS, which were significantly different (p ≤ 0.01), and the hierarchy of all mean concentrations were: Cu (5.14 mg/kg) > Pb (3.79 mg/kg) > As (1.08 mg/kg) > Cr (0.78 mg/kg) > Cd (0.12 mg/kg). The mean concentration of Cu (6.62 mg/kg) imparted to the maximum level in L. calcarifer, which slightly exceeded the Bangladesh food safety guideline. The mean BAFs of the contaminants were found as: Pb (1042.29) > Cr (1036.47) > As (934.84) > Cd (832.77) > Cu (772). Further, L. calcarifer, S. silondia, C. garua, and P. subviridis showed the bioaccumulative status. To assess the health risk effects, estimated daily intake (EDI), target hazard quotient (THQ) and carcinogenic risk (CR) were conducted. THQs for both adult and children consumers were <1, indicating that, consumers would not experience the non-carcinogenic health effects. Although children were more susceptible than adults, CR for all the consumers was found in the acceptable range (10-6 to 10-4).

Source of metal contamination in sediment, their ecological risk, and phytoremediation ability of the studied mangrove plants in ship breaking area, Bangladesh.

Samples for sediment and two species of native mangrove plants were collected from seven sampling sites for assessing the level of metal contamination. Results of the studied metals displayed the order of pollution as Fe > Ti > Zr > Rb > Zn > Sr > Pb > Y > Cu > Cr > As accordingly. Geoaccumulation index and contamination factor revealed that the sediment samples were unpolluted to moderately polluted by Zn, Fe, Ti, Rb, Y, and Zr. Ecological risk factor depicted a pollution-free condition in the study areas. PCA, CA, and correlation coefficient indicated that the source of the metals in the environment was anthropogenic. Bioconcentration factor values were found to be below 1 in both plant species. Conversely, transfer factor values for most heavy metals were found to be >1 in both plant species, which reflects the phytoremediation ability of plants.