Professor Bartosz Grzybowski and his team have shown the world how to produce HCQ, a medicine used to treat COVID-19, from inexpensive compounds, through the use of his Chematica computer program.

In February and March this year, scientific reports appeared which indicated that the use of chloroquine and hydroxychloroquine (HCQ) compounds may help in treatment of the COVID-19 disease. The substances have been known for many decades and have been used to treat malaria, as well as certain autoimmune diseases.

Fortunately, since the HCQ patent expired decades ago, anyone, in theory, could produce it. The problem was, however, that in order to produce this compound, a number of chemical reactions needed to be carried out, beginning with simpler substances, which were now difficult to obtain due to an increased demand.

Prof. Grzybowski, from the Institute of Organic Chemistry at the Polish Academy of Sciences (IChO PAN) and the Ulsan National Institute of Science and Technology in South Korea, pointed out in an interview with PAP that, in turn, a license was needed to carry out these reactions.

In this situation, the professor and his research team decided to show the world how HCQ could be legally synthesised from inexpensive ingredients, bypassing patented chemical reactions.

In order to indicate new drug production pathways, the team used the Chematica program which was developed by IChO PAN scientists. The powerful program was developed over a period of 20 years and is based on so-called artificial intelligence. It collects and learns hundreds of thousands of different types of chemical reactions and their allowable relationships, and creates entire reaction pathways. In addition, it is connected to patent databases and catalogues of companies which produce chemical compounds.

Prof. Grzybowski stated that artificial intelligence algorithms search through billions of combinations of chemical reactions and find pathways with optimal properties and, in this way, the computer can be given the task to find a way to synthesise a particular compound from very inexpensive and easily available substrates, and to bypass reactions for which a license is needed.

"We began our searches on Saturday, and already on Tuesday we sent our findings out for review," said Dr Sara Szymkuc, one of the leaders in the work on the Chematica program.