Molecular docking as a tool for the discovery of novel insight about the role of acid sphingomyelinase inhibitors in SARS- CoV-2 infectivity.

Recently, COVID-19, caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and its variants, caused > 6 million deaths. Symptoms included respiratory strain and complications, leading to severe pneumonia. SARS-CoV-2 attaches to the ACE-2 receptor of the host cell membrane to enter. Targeting the SARS-CoV-2 entry may effectively inhibit infection. Acid sphingomyelinase (ASMase) is a lysosomal protein that catalyzes the conversion of sphingolipid (sphingomyelin) to ceramide. Ceramide molecules aggregate/assemble on the plasma membrane to form "platforms" that facilitate the viral intake into the cell. Impairing the ASMase activity will eventually disrupt viral entry into the cell. In this review, we identified the metabolism of sphingolipids, sphingolipids' role in cell signal transduction cascades, and viral infection mechanisms. Also, we outlined ASMase structure and underlying mechanisms inhibiting viral entry 40 with the aid of inhibitors of acid sphingomyelinase (FIASMAs). In silico molecular docking analyses of FIASMAs with inhibitors revealed that dilazep (S = - 12.58 kcal/mol), emetine (S = - 11.65 kcal/mol), pimozide (S = - 11.29 kcal/mol), carvedilol (S = - 11.28 kcal/mol), mebeverine (S = - 11.14 kcal/mol), cepharanthine (S = - 11.06 kcal/mol), hydroxyzin (S = - 10.96 kcal/mol), astemizole (S = - 10.81 kcal/mol), sertindole (S = - 10.55 kcal/mol), and bepridil (S = - 10.47 kcal/mol) have higher inhibition activity than the candidate drug amiodarone (S = - 10.43 kcal/mol), making them better options for inhibition.

Ecological impacts and management strategies of pesticide pollution on aquatic life and human beings.

Pesticide contamination has become a global concern. Pesticides can sorb onto suspended particles and deposit into the sedimentary layers of aquatic environments, resulting in ecosystem degradation, pollution, and diseases. Pesticides impact the behavior of aquatic environments by contaminating organic matter in water, which serves as the primary food source for aquatic food webs. Pesticide residues can increase ammonium, nitrite, nitrate, and sulfate in aquatic systems; thus, threatening ecological environment and human health. Several physical, chemical, and biological methodologies have been implemented to effectively remove pesticide traces from aquatic environments. The present review highlights the potential consequences of pesticide exposure on fish and humans, focusing on the (epi)genetic alterations affecting growth, behavior, and immune system. Mitigation strategies (e.g., bioremediation) to prevent/minimize the detrimental impacts of pesticides are also discussed. This review aims to shed light on the awareness in reducing the risk of water pollution for safe and sustainable pesticide management.