In-silico inhibitors for pectin- methylesterase of A. thaliana by virtual screening to inhibit the seed germination process

Pectin is the one of the major component of plant cellwall which maintains structural integrity of cellwall. They can be modified by pectinases such as pectin methylesterases (PMEs) which catalyses the demethylesterification of homogalacturonans releasing pectate and methanol, playing important roles in growth, development and seed germination. The activity of an enzyme PME affects the cell wall porosity and elasticity by allowing water uptake. The control PME activities by several proteinaceous inhibitors have a direct effect on the regulation of various processes in plant physiology. Recently it has been found that the catechin isolated from Green tea can inhibit the PME from citrus and tomato plants. In the previous work we have characterized the PME from A. thaliana & predicted its 3D structure by using bioinformatics tools. Now, the present study focuses to find out the novel inhibitor of PME by screening the various catechin analogue compounds from the ZINC database. The molecular docking studies of catechin analogue were carried out by using the Hex software against the PME of A. thaliana which give the detailed insight of interacting residue with the ligand and target complex in the Pymol software.