Computer simulation as a tool to study ligand potential of lactate

The study of the protein-small molecule interaction of the is an actual direction of modern fundamental science. The expansion of knowledge in this area is largely due to the emergence of possibilities for modeling the biological activity of compounds in silico. The aim of the study is to identify potential protein partners for lactate interaction using the computer software STITCH 5.0. Methods. The STITCH program (http://stitch.embl.de/) was used to predict the protein partners of the lactate. This program builds a prognosis for possible interaction with proteins based on a mathematical algorithm calculated on the inhibition constant, as well as using information available in open libraries of chemical structures. Contains 430 000 chemical compounds, 9 600 000 proteins, 2031 model organism. We chose to graphically display the obtained results depending on the affinity of the bond, with the degree of probability of Pa>0.5. Results. A total of 367 potential lactate protein partners were identified. The possibility of intermediate interaction with mitochondrial pyruvate carrier, aquaporines, influence on hormonal signal and nerve impulse transmission, and have a neuroprotective effect was predicted. Conclusion. The data obtained indicate an extensive nonmetabolic role of lactate in the regulation of various biological processes, which determines new approaches to the formation of experimental models to confirm the predicted effects.

in silico, STITCH, lactate, in silico, STITCH, computer simulation, protein-metabolite interaction