METHOD FOR PREDICTING THE ANTI-INFLAMMATORY EFFECT OF DRUG IN THE NF-KB SIGNALING PATHWAY USING IN SILICO CELL SYSTEM

摘要

PURPOSE: A method for predicting an anti-inflammatory effect of medicines in an NFkB signal transmission route by using a virtual cell system is provided to develop medicines by efficiently predicting an anti-inflammatory effect of a target medicine. CONSTITUTION: The IC50(half maximal inhibitory concentration) of IKK-(IkB kinase beta) is predicted/outputted by substituting a descriptor about a structure of a medicine for a mathematical equation. The initial concentration of IKKβ, IkBα(NF-kB inhibitor alpha), and NF-kB in cytosol and an inhibition ratio of the NF-kB(nuclear factor-kappa B) signal transmission of the medicine are inputted as a parameter of an NF-kB signal transmission system. NF-kB signal transmission protein and a concentration change of transcriptome is predicted/outputted according to time. [Reference numerals] (AA) User; (BB) Inputting the structure of a chemical substance; (CC) Inputting a prediction parameter; (DD) Outputting a prediction simulation; (EE) Application program; (FF) Storing a chemical compound; (GG) Operating an IC50 prediction engine; (HH) Outputting IC50 results; (II) Outputting a prediction result chart; (JJ) Executing a prediction simulation; (KK) Storing the parameter