IN SILICO STUDIES OF IDENTIFIED COMPOUNDS FROM ETHANOLIC EXTRACT OF CELOSIA TRIGYNA AGAINST NEMATODE (Meloidogyne incognita)

Abstract

Plant-parasitic nematodes (PPNs) have been found to be a major cause of considerable economic burden on the horticultural crops industry. Celosia genus have been renown to purpose antimicrobial activity. This study tends to swing the antimicrobial activity of one species of this genus i.e. Celosia trigyna against root-knot nematodes employing molecular docking methods. The identification of compounds in the leaf extract with the potential to inhibit Meloidogyne incognita was carried out in silico. Liquid Chromatography Mass Spectrometry (LCMS) was employed for analysis of the ethanolic leaf extract of this plant, it revealed the presence of cis-9-tetradecanoic acid, vitexin-glucoside, 6”-O-deoxyhexoside, gallic acid, malic acid, sinapic acid, 3-feruloylquinic acid in the extract. Site-directed multiligand docking of the identified compounds was performed on protein 2MIF of Meloidogyne incognita and employing Bifenazate and Boscalid as positive controls. The binding affinity of 3-feruloylquinic (– 4.2 kcal/mol) was significantly higher than the positive control compounds i.e. Bifenazate and Boscalid (– 4.0 kcal/mol and – 3.9 kcal/mol). The interactions of this molecule with the amino acids of the protein showed that the mechanism of its inhibitory action is similar to that of the cocrystallized ligand. This result validates that the antimicrobial activity of the ethanolic extract of the leaves of C. trigyna could be employed against root-knot nematodes for sustainable agriculture.