Flexible scaffold-based cheminformatics approach for polypharmacological drug design. (https://pubmed.ncbi.nlm.nih.gov/38552625/)

These scientists wanted to create a new kind of medicine that could help treat complex brain disorders. They used a special method called flexible scaffold-based cheminformatics approach (FSCA) to design this medicine. They created a molecule called IHCH-7179 that can act like a key fitting into different locks in the brain.

They found that IHCH-7179 could bend down to block one type of receptor in the brain, which helps with certain symptoms, and stretch up to activate another receptor, which helps with different symptoms. In their experiments with mice, this molecule showed promise in improving memory and reducing certain behaviors.

By studying the structures of different receptors in the brain, the scientists found two important patterns that help predict how a molecule will work in the brain. With this new method, they hope to create more medicines that can target multiple receptors in the brain to treat different symptoms of brain disorders.

Chen Z., Yu J., Wang H., Xu P., Fan L., Sun F., Huang S., Zhang P., Huang H., Gu S., Zhang B., Zhou Y., Wan X., Pei G., Xu HE., Cheng J., Wang S. Flexible scaffold-based cheminformatics approach for polypharmacological drug design. Cell. 2024 Apr 25;187(9):2194-2208.e22. doi: 10.1016/j.cell.2024.02.034. Epub 2024 Mar 28.