Application of 2-phenylpyrazole [1,5-a] pyrimidine compounds serving as tumor drug resistance reversal agent
A drug resistance reversal and compound technology, applied in the field of medicine, can solve the problems of complex formation mechanism of MDR, and achieve the effect of reversing the degree of cell resistance, good guiding significance, and realizing reversal effect.
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Embodiment 1
[0039] Embodiment 1 computer drug screening
[0040] (1) Acquisition, analysis and processing of the three-dimensional structure of ABCG2 protein;
[0041] The three-dimensional structure (PDB code: 5NJ3) of the breast cancer resistance protein ABCG2 was obtained from the protein database (https: / / www.rcsb.org / ). The AUTODOCK tools software package was used to prepare the protein, first hydrogenate the protein, and remove the water molecules in the protein, and then perform energy optimization and minimization of the protein under the ff99sb force field conditions.
[0042](2) Construction and processing of small molecule ligand libraries for docking;
[0043] Establish a docking small molecule ligand library; the small molecule structure is obtained from the commercial compound library ChemBridge and Chemdiv databases, and the ligands are preprocessed by using Openbabel software to convert 2D to 3D, structure optimization, and format conversion.
[0044] (3) Build a virtual...
Embodiment 2
[0051] Embodiment 2 biological activity test
[0052] Cell culture: H460 / MX20 (non-small cell lung cancer drug-resistant cell line with high ABCG2 expression) was cultured in DMEM medium containing 10% fetal bovine serum and 1% penicillin-streptomycin, and the cells were maintained at 37°C containing 5 %CO 2 in a humid incubator.
[0053] Cytotoxicity testing: The MTT colorimetric cell proliferation assay was used to determine drug sensitivity in in vitro cell models. Prepare a single cell suspension and seed it on a 96-well plate at a density of 3000–8000 per well, and add a series of concentrations of the compound to be tested. Cells were then placed at 37 °C, 5% CO 2 48 hours in the incubator. Add 20 μL of 0.5% MTT to each well and incubate for an additional 4 hours. The supernatant was then removed, and 150 μL DMSO was added to each well to dissolve MTT crystals. Use a microplate reader to detect the absorbance at 540nm, and determine the basic non-toxic dose.
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