CHEMOINFORMATIC STUDY ON SOME FUNGAL PECTINASES INHIBITORS

Abstract

1- Tomato crop is a widespread vegetable crop worldwide. Vascular wilt disease is due to Fusarium oxysporumf.sp. lycopersici (FOL). It is a soil-borne pathogen in the class Hyphomycetes to fusarium fungi that causes vascular wilt of tomato that may cause a 10-90% loss in the yield. 2- Molecular Docking is a method that was used in structure-based drug design because it can predict the binding-conformation of a small molecule (ligand) with (target) in binding sites. AutoDock 4.2 program was based on Lamarckian Genetic Algorithm (LGA) which is a hybrid genetic algorithm with local search algorithm which had used free-energy scoring to calculate the binding energy and inhibition constant. 3- In this study, we had used chemoinformatics search for several compounds against endo-and exo- polygalacturonase of Fusarium oxysporum f. sp. Lycopersici fungs. A group of different naturalcompounds which include alkaloids, flavonoids, terpenoids, sulfur compounds, and phenols were used as inhibitors to several pathogenes. 4- Allium plants such as onion plants contain between 1 and 5 %of non-protein sulfur amino-acids, including S-E-prop-1-enyl-L-cysteine S-oxide, S-3-allylsulphinyl-L-alanine, and S-methylcysteine sulfoxide have satisfactory binding interactions and inhibition constant with endo and exopolygalacturonases. These compounds were extracted from white onion bulb Giza 20 and detected in the onion extract LC/MS analysis. The Inhibitory effect of these compounds for endo and exopolygalacturonase enzymes were confirmed experimentally by determination of the enzyme activity in the presence and the absence of these