A Computational Approach to Understanding Crop Disease Resistance and Susceptibility

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Journal of Undergraduate Chemistry Research


Polygalacturonases (PGs) are a form of pectinase produced by fungi and bacteria during the early stages of attack on plant cell walls. Many plants have polygalacturonase inhibitor proteins (PGIPs) that show varying degrees of inhibition against some PGs. The PGIP inhibition mechanism was investigated by studying the PG from Xylella fastidiosa and PGIPs from grape, known to be susceptible, and from pear, known to be resistant. Molecular modeling and molecular dynamics simulations were performed to observe the activity of the XfPG in the presence and absence of PGIPs. The results suggest that molecular dynamics simulations are capable of monitoring the activity of PGs and can consequently observe the effects of inhibition or non-inhibition when PGIPs are added. The computational methods employed in this study will be valuable in the continued assessment of known inhibiting and non-inhibiting PG/PGIP pairings in an effort to identify predictors for crop disease resistance or susceptibility.

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