Lead compounds, screening methods and applications targeting human fkbp51 protein
A technology for leading compounds and proteins, which can be used in library screening, medical preparations containing active ingredients, drug combinations, etc., and can solve problems such as prostate cancer cell proliferation
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[0036] Chemical structures of lead compounds:
[0037]
[0038] 1. A high-throughput virtual screening method for lead compounds having a chemical structure of formula (I)
[0039] Using the Schrödinger program package, download the crystal structure of the FK1 domain of FKBP51 from the protein structure database PDB (PDB code: 305R), use Prime, QSite, Liasion and MacroModel and other programs to optimize the structure, add charges and hydrogen atoms, and select its The FK506 binding pocket uses the molecular docking program Glide to perform high-throughput virtual screening from more than 1.5 million compounds provided by Chemdiv. The screening is performed on a 4-core CPU server, and about 100,000 compounds can be screened every day. QikProp calculates the physicochemical properties of the screened small molecule lead compounds, such as lipid-water partition coefficient QPlogPo / w, etc., and screens out the top 150 small molecule lead compounds with the best docking-score ...
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