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Objectives: Use TgCDPK1, a kind of important protein in T.gondii cells, as the target protein, by main processes of “Proteins Sequences Alignment (from Uniprot database to RSCB.pdb database)”, “Drug Molecules Docking” and “Drug Toxicology” , to select molecules as the drugs against T.gondii which are able to combine with it. Methods: Use “TgCDPK1” as the key word, searching the relevant proteins of T.gondii in Uniprot database, and mark Q9BJF5 as “marker” when acquire proteins sequences, then perform the Protein Sequence Alignment for all proteins in Clustal Omega platform; Use Q9BJF5 as “marker”, searching the relevant proteins and their sequences in RSCB.pdb database and applying the same way of Protein Sequence Alignment. When acquire a protein whose sequence is match with Q9BJF5, it’s the target protein(3HX4), and it need to download the file of 3HX4 for the next Molecule Docking; Choose the tcmsp drug database and use the file of 3HX4 to perform Molecule Docking and calculate the “combination energy(Ec)”, and finally save the molecules whose combination energy is less than -8 kcal/mol as selected drugs; Eventually according to “ Lipinski Rule of Five” confirm the appropriate molecules as potential drugs. Results: Proteins in Uniprot are highly homologous in the key site(Gly128) with Q9BJF5, and the protein 3HX4 in RSCB.pdb chosen for Molecule Docking is also highly homologous with Q9BJF5; There are 35 kinds of molecules eligible for “Ec < -8 kcal/mol”; and finally choose the “Verticinone” as a drug molecule. Conclusions: Verticione can be used as a drug against T.gondii in the aspect of Bioinformatics(Ec= -10.23 kcal/mol, combines to Gly128), and it has little toxic side effect in the aspect of Drug Toxicology(there are 4 “No” in 5 kinds of “GYP inhibitor”).
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