In Silico Microbial Enzymology: Study of the Oxidoreductase Systems of Azospirillum

The location of the genes and gene clusters of six types of oxidoreductase protein systems was established in the genomes of plant-associated bacteria of the genus Azospirillum, which possessed growth-stimulating properties and were capable of pollutant degradation. AlphaFold 3 technology, molecular docking, and other bioinformatic resources enabled us to characterize, for the first time, the formation of three-dimensional protein complexes involving ions and co-enzymes. The interactions of the enzymes with a wide variety of substrates were also predicted. The 3D structures were established to be reproducible and stable, whereas the homologs and isoforms of the proteins were functionally conserved. Complex in silico research has revealed the high potential of Azospirillum in terms of bioremediation. Such research may be an efficient alternative to laborious, costly, and health-endangering in vitro and in vivo laboratory studies.