METHOD FOR IDENTIFYING INHIBITORS OF STAPHYLOCOCCUS AUREUS

摘要

Provided are methods for identifying and/or designing inhibitors of Staphylococcus aureus biological activity. Also provided is a computer readable medium encoded with instructions executable by a CPU for performing the functions of identifying or designing inhibitors of Staphylococcus aureus biological activity, and a system comprising the computer readable medium and a CPU. Also provided are compounds identified and/or designed by the methods, methods of treatment including the compounds, methods of inhibiting S. aureus using the compounds, medicaments including the compounds for use in the treatment of S. aureus infection, or conditions related to S. aureus infection, and pharmaceutical compositions including the compounds. Methods for identifying a bacterial cell that is resistant to methicillin are also provided.

主权项

1. A method for identifying a candidate inhibitor that binds to a site of Staphylococcus aureus (S. aureus) dihydrodipicolinate synthase (DapA) or a homologue or active fragment thereof, comprising:
obtaining the structure coordinates of amino acids of DapA or a homologue or active fragment thereof; generating a three-dimensional model of DapA or a homologue or active fragment thereof using the structure coordinates of the amino acids of DapA, wherein the model comprises a root mean square deviation from backbone atoms of said amino acids of not more than ±1.0 A; determining a binding site of DapA or a homologue or active fragment thereof from the three-dimensional model, and performing a computer fitting analysis to identify the candidate inhibitor that interacts with the binding site.