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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.

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The Meghna River, the largest and the widest river in Bangladesh, is important for navigation, irrigation, fish spawning and shelter, industrial usages, and drinking water sources for millions of people living in nearby areas. The present study illustrated the seasonal variation of some physicochemical parameters and the four heavy metals (Cr, As, Cd, and Pb) distribution in the surface water of Meghna River estuary. It also evaluated the human health risk for adult and children due to directly contact with the surface water through ingestion and dermal pathways. The ranges of metal concentration in the study area were found in the descending order as: Cr (0.036–0.054; mean 0.045 ± 0.005) > As (0.012–0.036; mean 0.024 ± 0.007) > Cd (0.009–0.050; mean 0.018 ± 0.012) > Pb (0.007–0.014; mean 0.009 ± 0.007). In most cases, the concentrations of As, Cr, Pb, and Cd surpassed the guideline limits of human consumption. However, the one-way ANOVA study revealed that the average concentrations of the selected metals in the ten sampling sites were not significantly different at a 95% confidence level. Therefore, it is assumed that the metal contamination in the study area might have been caused due to the anthropogenic sources along with the natural phenomenon. The distribution of the metal contents and the physicochemical parameters in the surface water greatly were significantly different concerning both winter and summer seasons at a 95% confidence level. The evaluated hazard quotient (HQ) and the hazard index (HI) for the investigated metal compounds were in the acceptable limit (< 1). In addition, the attribution of metal contents did not overweigh the carcinogenic risk (CR) range (10–6 to 10–4), and the adults are more susceptible than the children. Although the risk is within the acceptable level, but adequate monitoring aspects should be implemented to control surface water pollution especially for the metal discharge to the river estuary.