Gram-positive pathogens mainly, Staphylococcus aureus, Enterococcus and coagulase-negative Staphylococcus, are developing increasing resistance to glycopeptides that pose a problem in treating infections caused by these pathogens. Vancomycin is the treatment of choice in treating methicillin-resistant S. aureus (MRSA). Community-acquired MRSA is associated with infections in patients without recent history of hospital admission and without the classical risk factors for MRSA carriage (including healthcare personnel). MRSA poses new threats and challenges beyond the hospital with the emergence of community-acquired MRSA. Indiscriminate use of vancomycin leads to the emergence and spread of vancomycin resistance in multidrug resistant strains is of growing concern in the recent years. Minimum Inhibitory concentration (MIC) remains an important determinant in choosing the right antibiotics. Infections caused by MRSA strains with vancomycin MIC > 4 μg/mL leads to the vancomycin treatment failure. The Clinical Laboratory Standards Institute had also lowered the cut-off susceptibility and resistance breakpoints for vancomycin. Despite the availability of newer antimicrobial agents (Linezolid, Daptomycin, Tigecycline) for drug-resistant Gram-positive pathogens, clinicians and patients still need options for treatment of MRSA infection. There is a need to reduce the global burden of infections caused by Gram-positive pathogens and its resistant strains (mainly MRSA). Continuous efforts should be made to prevent the spread and the emergence of glycopeptide resistance by early detection of the resistant strains and using the proper infection control measures in the hospital setting.
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.
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