Fabrication of mulberry leaf extract (MLE)- and tasar pupal oil (TPO)-loaded silk fibroin (SF) hydrogels and their antimicrobial properties.

Biocomposites have gained tremendous advantages over synthetic composites due to their biocompatibility, sustainable degradation, and ability to easily combine with other substances. In the present study, we have prepared silk fibroin (SF) hydrogel, mulberry leaf extract (MLE), tasar pupal oil (TPO), and their composites, such as TPO-loaded SF hydrogel and MLE-loaded SF hydrogel, and characterized them by using a phase contrast microscope (PCM), scanning electron microscope (SEM) SEM- EDX, and Fourier transform infrared spectroscopy (FTIR). In addition, 1H-NMR was used for profiling of mulberry leaf extract and GC-MS was used to find tasar pupal oil composition. Further, the disc diffusion method evaluated their antimicrobial activities against S. aureus, E. coli, A. flavus, and A. brassicae. PCM, SEM, and FTIR results validated the conjugation of MLE and SF hydrogel composite; 1H-NMR confirmed the 41 metabolites in MLE, and GC-MS established the composition of tasar pupal oil. Since both composites, such as TPO-loaded SF hydrogel and MLE-loaded SF hydrogel, reduced the S. aureus and E. coli activities at all tested concentrations, the antibacterial results were unambiguous in their conclusion. S. aureus could only be inhibited by SF hydrogel at a high concentration (300 g/ml), despite suppressing E. coli growth at all tested concentrations. At 300 g/ml, MLE demonstrated antibacterial action against S. aureus. Furthermore, at a dosage of 300 g/ml, TPO inhibited both S. aureus and E. coli. Both mulberry leaf extract (at 200 and 300 g/ml) and the MLE-loaded SF hydrogel composite displayed antifungal activity against A. flavus at all tested concentrations (100, 200, and 300 g/ml).

Promising inhibitors of main protease of novel corona virus to prevent the spread of COVID-19 using docking and molecular dynamics simulation.

Coronavirus disease-2019 (COVID-19) is a global health emergency and the matter of serious concern, which has been declared a pandemic by WHO. Till date, no potential medicine/ drug is available to cure the infected persons from SARS-CoV-2. This deadly virus is named as novel 2019-nCoV coronavirus and caused coronavirus disease, that is, COVID-19. The first case of SARS-CoV-2 infection in human was confirmed in the Wuhan city of the China. COVID-19 is an infectious disease and spread from man to man as well as surface to man . In the present work, in silico approach was followed to find potential molecule to control this infection. Authors have screened more than one million molecules available in the ZINC database and taken the best two compounds based on binding energy score. These lead molecules were further studied through docking against the main protease of SARS-CoV-2. Then, molecular dynamics simulations of the main protease with and without screened compounds were performed at room temperature to determine the thermodynamic parameters to understand the inhibition. Further, molecular dynamics simulations at different temperatures were performed to understand the efficiency of the inhibition of the main protease in the presence of the screened compounds. Change in energy for the formation of the complexes between the main protease of novel coronavirus and ZINC20601870 as well ZINC00793735 at room temperature was determined on applying MM-GBSA calculations. Docking and molecular dynamics simulations showed their antiviral potential and may inhibit viral replication experimentally. Communicated by Ramaswamy H. Sarma.