Scientists develop a new, precise computer method to improve the stability of the drug's target

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

Receptors are molecules that capture and transmit signals and play a key role in the regulation of the human body. GPCRs are among the most well known human protein families involved in vision, olfaction, immune response and brain processes, making it an important target of the drug. For a receiver to serve as a target, researchers must understand its structure in detail, just as a locksmith must know the internal structure of the lock to create a key that suits him. The study of a receptor that becomes unstable when it is detached from the cell membrane is a much more arduous task, largely facilitated by computational methods for accurately predicting the weak points of the receptor and the changes that will make it more stable.

"Structural studies of GPCRs have great scientific and applied value, since these proteins are the target of 30 to 40% of drugs." Our method is based on several approaches, including machine learning, molecular modeling and bioinformatics, specifically designed for: GPCRs These approaches are complementary, which allows to effectively predict the smallest changes that can improve the stability of the receptor and facilitate the obtaining of its molecular structure ", explains Professor Petr Popov of the Laboratory Structural Biology of GIPT G Protein Coupled Receptors and Skoltech Centers for Computational and Computer Science and Engineering.

The new method developed by MIPT, Skoltech and USC enabled researchers to obtain the structures of four important human receptors, including the cannabinoid receptor involved in cerebral signal transmission and pain perception, and the receptor. Prostaglandin involved in inflammatory processes in the human body. The results of the study have been published in leading international scientific journals. Cell and Nature Chemical Biology.