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Research article - Peer-reviewed, 2023

Allelopathic studies with furanocoumarins isolated from Ducrosia anethifolia. vitro and in silico investigations to protect legumes, rice and grain crops

Rodriguez-Mejias, Francisco J.; Mottaghipisheh, Javad; Schwaiger, Stefan; Kiss, Tivadar; Csupor, Dezso; Varela, Rosa M.; Macias, Francisco A.


Six different furanocoumarins were isolated from the aerial parts of Ducrosia anethifolia and tested in vitro for plant cell elongation in etiolated wheat coleoptile. They were also tested for their ability to control three different weeds: ribwort plantain, annual ryegrass, and common purslane. These compounds exhibited strong inhibition of plant cell elongation. In the case of (+)-heraclenin, the IC50 was lower than 20 mu M, indicating a better inhibition than the positive control Logran (R). Computational experiments for docking and molecular dynamics revealed for the investigated furanocoumarins bearing an epoxide moiety an improved fitting and stronger interaction with the auxin-like TIR1 ubiquitin ligase. Furthermore, the formed inhibition complex remained also stable during dynamic evaluation. Bidental interaction at the active site, along with an extended hydrogen-bond lifetime, explained the enhanced activity of the epoxides. The in vitro weed bioassay results showed that Plantago lan-ceolata was the most affected weed for germination, root, and shoot development. In addition, (+)-heraclenin displayed better inhibition values than positive control even at 300 mu M concentration.


Weed control; Allelopathy; Bioherbicide; Plantago lanceolata; Lolium rigidum; Portulaca oleracea; Molecular dynamics; Natural product; Furocoumarin

Published in

2023, Volume: 215, article number: 113838

    UKÄ Subject classification

    Agricultural Science

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