Inhibitory activity of marine sponge metabolites on SARS-CoV-2 RNA dependent polymerase: virtual screening and molecular dynamics simulation.

Marine species are known as rich sources of metabolites involved mainly in the pharmaceutical industry. This study aimed to evaluate the effect of biologically active compounds in the marine sponge on the SARS-CoV-2 RNA-dependent-RNA polymerase protein (RdRp) using the in-silico method. A total of 51 marine compounds were checked for their possible interaction with SARS-CoV-2 RdRp using Maestro interface for molecular docking, molecular dynamic (MD) simulation, and MM/GBSA method to estimate compounds binding affinities. Among the 51 compounds screened in this study, two (mycalamide A, and nakinadine B) exhibited the lowest docking energy and best interaction. Among these compounds, mycalamide A was identified as a potent inhibitor of SARS-CoV-2 RdRp that showed the best and stable interaction during molecular dynamic simulation, with residues (Asp760 and Asp761) found in the catalytic domain of RdRp. The analysis through MM/GBSA for molecular dynamic simulation results revealed binding energy -59.7 ± 7.18 for Mycalamide A and -56 ± 10.55 for Nakinadine B. These results elucidate the possible use of mycalamide A for treating coronavirus disease.Communicated by Ramaswamy H. Sarma.

Stabilization of Various Zero-Valent Metal Nanoparticles on a Superabsorbent Polymer for the Removal of Dyes, Nitrophenol, and Pathogenic Bacteria.

In this work, a superabsorbent polymer, sodium polyacrylate, also known as water ball (WB), loaded with Ni, Cu, and Ag zero-valent metal nanoparticles (MNPs) was applied for environmental remediation. WBs loaded with Ni, Cu, and Ag NPs were evaluated for their catalytic performance against the reduction of 4-nitrophenol (4-NP) to 4-aminophenol (4-AP) and decolorization of methyl orange (MO), Congo red (CR), and methylene blue (MB) dyes. The apparent rate constants (K app) for the reduction of 4-NP to 4-AP in the presence of Ni, Cu, and Ag NPs were 2.1 × 10-1, 2.9 × 10-1, and 4.6 × 10-1 min-1, respectively, indicating the strongest activity of WB loaded with Ag NPs as compared to the other two catalysts. Similarly, WB loaded with Ag NPs showed the highest K app values compared to the other two catalysts. Among all of the bacteria studied, except Providencia stuartii and Streptococcus mutans, the zone of inhibition of Ag was higher as compared to that of the Ni and Cu NPs, however, slightly low from that of the reference standard tetracycline TE30. Furthermore, the synthesized catalysts were extensively characterized through X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), field emission scanning electron microscopy (FESEM), and X-ray photoelectron spectroscopy (XPS) analyses.