Computational repurposing of FDA-approved drugs against specific mastitis-causing pathogens

Mastitis is the single most expensive disease among cattle in dairy industry and environmental pathogens such as Staphylococcus aureus warneri are common culprits. Recent studies had shed light on how utilize lipolysis mechanisms to evade their host's immune response. In this study, computational drug discovery approaches were deployed investigate human FDA-approved drugs that hold potential of serving inhibitors lipase activity former 2 pathogens. Comprehensive analysis involving molecular docking, nanoscale dynamics, silico binding free energy estimation has shown Drospirenone, a unique progestogen with anti-mineralocorticoid properties commonly used birth control pills holds inhibitory against it form several stable hydrophobic interactions hydrogen bonds formers lipWY enzyme.