At the Supercomputer Centre of the United Institute of Informatics Problems
A study which resulted in chemical combinations being discovered achieved the top of the scientific table: these are to be used for developing a drug against the 20th century plague: AIDS. In modern science, significant discoveries are often made on the edge of disciplines, as seen by this recent work by the Bioorganic Chemistry Institute and the United Institute of Informatics Problems, where methods of molecular modelling have been used by chemists.
The project leader and chief scientific officer at the United Institute of Informatics Problems, Doctor of Chemical Sciences Alexander Andrianov, has been investigating computer modelling methods for potential drugs against AIDS for about a decade. This enormous task is assisted by the Institute’s Supercomputer Centre. HIV has been thoroughly studied and it wasn’t too long ago that antibodies were detected to fight against it. Those whose immune systems create these antibodies will not suffer from AIDS. Our scientists have set a goal to find chemical combinations which would have interacted with HIV, involving coated proteins similar to these antibodies.
“Our major goal in this project was the computer screening of extensive databases of chemical combinations. There are millions of them; it’s impossible to do without large capacity computers. Initially, we select the combinations which potentially have the required features. Later, these are used to choose the molecules that will specifically and efficiently interact with functionally important parts of the virus. This has involved many calculating experiments,” commented Professor Alexander Tuzikov, the Director of the United Institute of Informatics Problems and a corresponding member of Belarus’ National Academy of Sciences. He adds that it took many months for a team of researchers to solve the problem, using supercomputer resources. As a result, several dozen combinations have been identified; at least in computer experiments, they are able, in theory, to neutralise the AIDS virus. Around ten years ago, a search such as this was manual, involving much finance, time and effort. After the advent of modern virtual testing, much hope is pinned on real experiments as they are necessary to objectively assess whether a combination is efficient or not in fighting the virus.
By Alexander Bogomazov
