In silico modelling of proteins encoded by important genes of flavonoid biosynthesis pathway in Gymnema sylvestre R. Br.

Understanding the proteins and metabolites produced by plants aids in developing superior planting materials. Gymnema sylvestre, a significant medicinal plant containing beneficial compounds such as oleanane, dammarane, flavonoids and gymnemic acids, exhibiting antioxidant and antidiabetic properties, making it a promising alternative treatment for Type 2 diabetes with minimal side effects. Transcriptomics in G. sylvestre yielded Coding DNA Sequences (CDS) for 12 key genes of flavonoid biosynthesis. Translated protein sequences of those 12 genes underwent characterization using protPARAM and i-TASSER. In silico protein modelling found similarities to validated enzymes, suggesting functional potential of the studied proteins. The study enlightens the first comprehensive insight into key proteins involved in G. sylvestre's flavonoid biosynthesis pathway. GsCHS (G. sylvestre chalcone synthase), a key enzyme in flavonoid biosynthesis, corroborated its phylogenetic proximity to Vincetoxicum mongolicum's CHS. Protein docking analysis delineated the distinctive features of GsCHS from cpCHS1 of Cyclosorus parasiticus, particularly in its substrate binding pockets and interactive sites crucial for synthesizing essential flavonoids.