Genome-wide exploration: Evolution, structural characterization, molecular docking, molecular dynamics simulation and...

Sugars are the basic structural components of carbohydrates. Sugar transport is crucial for plants to ensure their optimal growth and development. Long-distance sugar transport occurs through either diffusion-based passive or active transport mediated by transporter proteins. In potatoes, STs play a vital role in sugar transport and total sugar accumulation. To better understand the roles of these transporters, in-depth structural, protein characterization, and tissue-specific expression analysis were performed. A total of 61 StSTs were identified and classified into eight sub-families (STP, PLT, ERD6L, INT, TMT, pGlcT, SUC, and VGT). The majority of StSTs were found in the plasma membrane, and all of them were dispersed throughout the 12 chromosomes. Exon and motif counts ranged from 1-18 and 1-10, respectively. In synteny analysis with four plant genomes, the highest (38) orthologous gene pair was found with S. lycopersicum (tomato). In 3D protein modeling, the alpha helix and transmembrane helices range varied from 32 % to 78 % and 53 %-57 %, respectively. During molecular docking analysis, the lowest binding energy was observed for Glu-StINT1 (ΔG: - 6.6 kcal/mol), Fru-StVGT1 (ΔG: - 6.1 kcal/mol), Gal-StSTP10 (ΔG: - 6.5 kcal/mol), and Suc-StINT2 (ΔG: - 7.5 kcal/mol), among 244 docking results. These complexes showed significant hydrogen and hydrophobic interactions, due to having significant amino acid residues. The molecular dynamics (MD) simulation of four complexes (Glu-StINT1, Fru-StVGT1, Gal-StSTP10, and Suc-StINT2) validated the ligand's stable attachment to the intended target proteins and it can be predicted that these complexes are the best sugar transporters of potato. In RNA-seq mediated expression analysis, StSTP12, StERD6L-6, 12, StpGlcT3, StVGT1, and StVGT2, were significantly upregulated in vegetative tissues/organs, revealing their significant role in vegetative organ development. In addition, stu-miRNA395 was the largest family interacting with StERD6L-1 and StTMT2 genes, demonstrating their significant role in sulfate metabolism. The detection and visualization of potential transcription factors (TFs) like ERF, Dof, MYB, BBR-BPC, LBD, and NAC in conjunction with the StSTs gene indicate their significant contribution to stress tolerance and DNA conversion and transcription into RNA. A significant interaction of StSTs in the PPI network might be due to their cumulative role in the same signaling pathways. The integration of these findings will guide the development of programming-based sugar transporter-mediated genetic circuits to improve the sugar accumulation in potatoes using synthetic biology approaches.