BASF enters the game, opens up 3 ways to find anti COVID-19 APIs

In response to the new crown epidemic, in addition to donating disinfectants and protective masks, BASF is also providing support to the global academic research community to find suitable raw materials for the treatment of patients infected with the new crown virus.

Open database for computer-assisted search for candidate substances

Peter Eckes, President of BASF Biological Sciences, said: "We do not develop APIs, but BASF has more than 150 years of experience in researching chemical substances. This means that we have relevant knowledge and large chemical substances. The database contains a wide variety of APIs."

 In order to quickly determine a drug substance that is suitable for combating the new coronavirus, academic institutions around the world are testing existing approved drugs for the treatment of other viral diseases through cell culture. However, these compounds may not be effective enough, so it is necessary to find improved derivatives of these APIs. BASF researchers therefore conducted a computer-aided search of the company’s database of millions of molecules... and finally found 150 promising candidates.

Design a mimic molecule that inhibits the new protease

BASF also launched a second approach. Chemists in its computer chemistry department learned that a startup called PostEra had launched a "New Crown Moonshot" (COVID-19 Moonshot) program, which brought together the world to find a new crown to suppress Scientist of the substance of the virus main protease. This inhibitor will be used to prevent the replication of the virus in the human body. BASF researchers also joined in, designing a variety of new molecules with the help of a computer program developed in-house and the supercomputer Quriosity. In the end, they found 20 mimic molecules that are most suitable for the active site of the main protease of the new crown.

Test the synthesis feasibility of potential compounds

Klaus-Jürgen Schleifer, head of computer chemistry at BASF’s Department of Digital Biological Sciences, pointed out: “Although we have these computer-simulated molecules, we do not always determine whether or whether they can be easily synthesized.” The BASF researchers started The third way to focus on this aspect. With the help of the Quriosity supercomputer, they tested all compounds that could theoretically be synthesized by the contract manufacturers of the aforementioned new crown moon landing program. Schleifer said: "We are talking about 1.2 billion possible compounds, and their potential for inhibiting the main protease of the new crown has been calculated." The advantage of this is that all promising molecules can be quickly synthesized and then subjected to experimental tests.