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A new accurate computational method designed to enhance drug target stability


Scientists from the Skolkovo Institute of Science and Technology (Skoltech), Moscow Institute of Physics and Technology (MIPT) and the University of Southern California (USC) developed a new computational method for the design of thermally stable G protein-coupled receptors (GPCR) that are of great help in creating new drugs. The method has already proved useful in obtaining the structures of several principal human receptors. An overview of the new method was published in the prestigious science journal Current Opinion on Structural Biology.

The receptors are molecules that capture and transmit the signal and play the key role in the human body regulation. GPCRs are one of the best-known human protein families involved in the vision, olfaction, immune response and brain processes and, therefore, are one of the main targets for drugs. For a receptor to serve as the target, the researcher should have a very good understanding of ​​its structure, just as the locksmith should know the lock’s inner structure to make a key that fits. Studying a receptor that becomes unstable when detached from the cell membrane is a much more challenging task, which is largely facilitated by the computational methods that help to accurately predict the receptor’s soft spots and the changes that will make it more stable.

“The structural studies of GPCR are of high scientific and applied value, since these proteins are the target for 30 to 40% of drugs. Our method relies on several approaches, including machine learning, molecular modeling and bioinformatics, that are tailored specifically for GPCRs. These approaches are complementary, which enables effectively predicting the smallest possible changes that can enhance the receptor’s stability and make it easier to obtain its molecular structure,” explains professor Petr Popov of the Skoltech Center for Computational and Data-Intensive Science and Engineering (CDISE).

The new method developed by Skoltech, MIPT and USC researchers helped to obtain the structures of four important human receptors, including the cannabinoid receptor involved in brain signal transmission and pain perception, and the prostaglandin receptor implicated in inflammatory processes in the human body. The results of the study were published in the top international science journals Cell and Nature Chemical Biology.



Alina Chernova,

Scientific Communications Manager

Phone: +7 905 5653633

Contact information:
Skoltech Communications
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