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PHARMACEUTICAL COMPOSITIONS FOR PREVENTING OR TREATING A MICROORGANISM INFECTION DISEASE COMPRISING A CHEMICAL COMPOUND WITH AN INHIBITORY ACTIVITY AGAINST PHOSPHOTRANSACETYLASE
PHARMACEUTICAL COMPOSITIONS FOR PREVENTING OR TREATING A MICROORGANISM INFECTION DISEASE COMPRISING A CHEMICAL COMPOUND WITH AN INHIBITORY ACTIVITY AGAINST PHOSPHOTRANSACETYLASE
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机译：用于预防或治疗微生物感染疾病的药物组合物，所述化学组合物包含化学成分与抗磷脂酶的抑制活性
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摘要
The present invention relates to a method for identifying ligand for phosphotransacetylase of Staphylococcus aureus using a virtual screening method and to a pharmaceutical composition for preventing or treating microorganism infectious diseases comprising the ligand as an active ingredient. The in silico virtual screening method of the present invention analyzes tertiary structure of target protein, and analyzes interactions between the target protein and reference ligand using a molecular dynamics simulation method, thereby predicting activity position of the target protein using homology modeling. Based on the above facts, the present invention identifies drug-like molecules having increased bond energy for the target protein and pharmacokinetics properties through docking analysis between the target protein and lead ligand library. The present invention identifies a compound represented by chemical formula I as a Staphylococcus aureus-derived phosphotransacetylase inhibitor using the above method. Therefore, the method of the present invention can rapidly and efficiently predict large amount of physiological active candidate substances based on proteomics, bio-informatics, and combinational chemistry, thereby being able to drastically reduce new drug development costs by being applied to a new drug development field.
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