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

Abstract

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