In Silico Identification of Potential Inhibitors of the SARS‑CoV‑2 Nucleocapsid Through Molecular Docking‑Based Drug Repurposing

SARS-CoV-2 is the virus responsible for the COVID-19 pandemic, and its effects on people worldwide continue to grow. Protein-targeted therapeutics are currently unavailable for this virus. As with other coronaviruses, the nucleocapsid (N) protein is the most conserved RNA-binding structural protein of SARS-CoV-2. The N protein is an appealing target because of its functional role in viral transcription and replication. Therefore, molecular docking method for structure-based drug design was used to investigate the binding energy and binding modes of various anti-N inhibitors in depth. The inhibitors selected were originally developed to target stress granules and other molecules involved in RNA biology, and were either FDA-approved or in the process of clinical trials for COVID-19. We aimed at targeting the N-terminal RNA binding domain (NTD) for molecular docking-based screening, on the basis of the first resolved crystal structure of SARS-CoV-2 N protein (PDB ID: 6M3M) and C-terminal domain (CTD) dimerization of the nucleocapsid phosphoprotein of SARS-COV-2 (PDB ID: 6WJI). Silmitasertib, nintedanib, ternatin, luteolin, and fedratinib were found to interact with RNA binding sites and to form a predicted protein interface with high binding energy. Similarly, silmitasertib, sirolimus-rapamycin, dovitinib, nintedanib, and fedratinib were found to interact with the SARS-CoV-2 N protein at its CTD dimerization sites, according to previous studies. In addition, we investigated an information gap regarding the relationships among the energetic landscape and stability and drug binding of the SARS-CoV-2 N NTD and CTD. Our in silico results clearly indicated that several tested drugs as potent putative inhibitors for COVID-19 therapeutics, thus indicating that they should be further validated as treatments to slow the spread of SARS-CoV-2

Sewage Treatment Using Nanoparticles

This chapter provides a brief overview of nanomaterials, including classification, shape and structure, nanomaterial types, and applications in the degradation of recalcitrant organic contaminants. With the rapid advancement of nanotechnology science, the use of nanomaterials in environmental applications, particularly water treatment, has piqued the scientific community’s interest in recent decades. Nanomaterials have unique properties such as surface-to-volume ratio, quantum effect, low band-gap energy, and so on, which enhance catalytic performance. Wastewater treatment is a critical task of the twenty-first century since it protects the health of our environment and living beings. Because of its ability to affect both living and nonliving organisms, wastewater is always viewed as a serious source of environmental contamination. Many physical, biological, and chemical modes of treatment are implied to comply with wastewater discharge standards set by competent national agencies for environmental protection