Comparative Molecular docking analysis of Target fruit ripening enzyme Tomato Beta galactosidase (TBG-4)

Abstract

Tomatoes comprise a high level of TBG4 (Tomato Beta galactosidase-4) enzyme activity that plays a key role in fruit softening by significant changes in the galactosyl content in the pericarp cell wall. In the present work, in silico docking studies of beta galactosidase with specific elucidated ligands were carried out. For the better understanding of protein ligand interactions, a set of 16 ligands were used for docking studies. In the present study, two different comparative docking softwares, Autodock4.0 and iGEMDOCK were used to study the protein–ligand interactions and performed to get the best docking scores. PLIP software was used for visualization of protein ligand complex and their interactions. Binding energies of 16 ligands were predicted among which 5 ligands 151, 2FL, B2G, EPE and LAT were analysed and confirmed as best ligands. Among them 151(2S)-3-Methyl-2-((2R,3S)-3- [(Mehtylsulfonyl)amino]-1-[2-(Pyrolidin-1-ylmethyl)- 1,3-Oxazol-4yl} Butanoic acid is the best inhibitor of TBG4 enzyme activity leading to significant enhancement in fruit shelf life.