MOLECULAR DOCKING OF PHYTOCHEMICALS FROM Terminalia chebula FRUIT EXTRACT AGAINST SELECTED PROTEINS OF Xanthomonas campestris pv vesicatoria

Background: In tomatoes, bacterial diseases directly damage the fruit and severe foliar infection leads to defoliation. Thereby, creating a huge loss in both organic and traditional farming systems. A biological approach is essential to gain pathogen-free tomato plants. Natural compounds obtained from plants have gained attraction because of their high specific nature and reduced toxicity. The structure based modelling and rapid screening method offer significant potential for identifying and developing antibacterial constituents.

Methods: The present study aimed to assess biologically active compounds present in methanolic extract of Terminalia chebula (T. chebula) fruit, using HR-LCMS (High Resolution- Liquid chromatography Mass Spectrometry) and Molecular docking methods. HR-LCMS was performed at IIT Bombay's Sophisticated Analytical Instrument Facility (SAIF), Mumbai. The Docking study was performed by PyRx –Virtual Screening Tool (https://sourceforge.net/projects/pyrx/). The three bioactive compounds gluconic acid, ellagic acid and 4-methoxycinnamic acid of T chebula fruit methanolic extract were selected. All the compounds were subjected to molecular docking studies against the selected protein receptors PDB ID-201X and 4FC9 from Xanthomonas campestris pv vesicatoria

Results: Among the three bioactive compounds, ellagic acid exhibited better docking score against both proteins. Ellagic acid forms three hydrogen bonds with amino acids in the active site of the target protein, with the least binding affinity -6.5 and -7.9 against the protein 201X and 4FC9 respectively and hence Ellagic acid is considered to exhibit the best docking conformation and good interaction. The present study supported the traditional claim of T.chebula methanolic fruit extract as potential treatment in control of Xanthomonas campestris pv vesicatoria that causes Bacterial spot in tomatoes.