Computer against HIV
With the help of computer modeling, an HIV therapy drug has been created
Biochemists from Yale University (USA) have developed a drug for HIV therapy using computer calculation methods and structural design. It has long-term antiviral activity and can become an effective means of prevention.
HIV-1 was described in 1983 and is the most common and pathogenic type of infection. The global HIV epidemic is mainly caused by the spread of HIV-1. More than 37 million people on the planet are carriers of HIV–1, almost half of them take antiretroviral drugs, thanks to which the life expectancy of patients increases to 70 years.
Those infected with HIV should take therapy for life several times a day (almost by the hour), in addition, the virus is constantly mutating and drug-resistant strains of HIV-1 appear. Most antiretroviral therapy drugs belong to the class of nucleoside reverse transcriptase inhibitors (NRTIs).
In general, NIOT is well tolerated, but it can cause side effects (bone marrow depression, polyneuropathy, pancreatitis). These effects of NIOT are due to the toxic effect on mitochondria. The insertion of "defective" nucleosides disrupts the metabolism of mitochondria, and they are destroyed.
Scientists from several faculties of Yale University have set a task to create new effective NIOT drugs. Specialists used the most modern methods of computational chemistry, such as molecular and structurally oriented design of drugs, in order to present the properties of the created drugs before synthetic experiments.
Computer modeling of molecules is based on the conclusions of the theory of free energy perturbation, which allows us to calculate changes in the energy of a molecule with a gradual change in the simulated molecule (for example, the replacement of some groups of atoms with others) during molecular dynamics.
Using computational methods, scientists predicted high antiviral efficacy, and then synthesized diester catechols, and also conducted clinical studies of substances. Experiments have shown that one of a number of synthesized drug candidates enhances the effect of other NIOT drugs, is non-toxic to cells and has no other side effects.
The potential drug exhibits antiviral properties in extremely low concentrations, completely suppresses the viral load and prevents the loss of lymphocytes that are affected by HIV. In addition, a constant concentration of nanoparticles of the active substance was maintained in the blood plasma for almost three weeks after administration of the drug.
According to the authors, the substance synthesized by them can become an effective drug for pre-contact (that is, before possible contact with the virus) prevention, since it has long-term antiviral activity. The study is published in the journal Proceedings of the National Academy of Sciences. Earlier, scientists from the United States discovered a substance that activates resting HIV-infected cells. Such cells can already be destroyed along with the virus.
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