Eight million cancer drug candidates
In search of a cure for cancer, American scientists
eight million connections have been tested
Copper news
In search of a substance capable of inhibiting P-glycoprotein, a protein that prevents the effect of chemotherapy on cancer cells, scientists from Southern Methodist University tested eight million compounds using computer modeling, according to a report on the university's website (Moving 3D computer model of key human protein is a powerful new tool in fight against cancer). The results of the work of a group of scientists led by John Wise are published in the journal Biochemistry (John G. Wise, Catalytic Transitions in the Human MDR1 P-Glycoprotein Drug Binding Sites).
P-glycoprotein, or multidrug resistance protein 1, is a membrane protein that provides the transfer of many substances, including lipids, peptides and steroids through the cell membrane. Another function of the protein is to remove toxins from the cell.
With chemotherapy, the protein recognizes antitumor drugs as toxins and removes them from cancer cells, so in some cases such treatment is ineffective. To avoid this, it is required to inhibit P-glycoprotein for a while – then the antitumor drug will be able to stay in the cancer cell and destroy it. In search of an inhibitor substance, Weiss and colleagues created a three-dimensional model of P-glycoprotein.
Using 3D modeling, scientists observed how the protein reacts to changes in the environment or temperature and how it interacts with other substances. All calculations were carried out on a university supercomputer.
Since August 2009, scientists have used computer modeling to test eight million substances – potential inhibitors of a multi-resistant protein, spending 10.5 million hours on it. Out of eight million, they selected 200 compounds that, according to the simulation results, can be inhibitors of the target protein.
Of these 200, the scientists selected 30 drugs suitable for use as medicines – the rest were either too toxic, or had insufficient solubility or were excreted from the body too quickly. They plan to test these 30 compounds during a laboratory experiment.
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