Computational Analysis of effects of Allelochemicals of Bidens Pilosa L. and Mikania micrantha Kunth Targeting GA and ABA Receptors in Maize and Common Bean

Author(s) Hmingremhlua Sailo, Florence Remruatdiki, Lalfakawma and P.C. Vanlalhluna
Year: 2026
Month: May
Volume: 68
Pages: 25-46

We investigated the allelopathic effects of Bidens pilosa L. and Mikania micrantha Kunth. on

the germination and early seedling growth of Zea mays L. (Maize) and Phaseolus vulgaris L.

(Common bean). It integrates laboratory bioassay data with In silico analyses to elucidate how

specific allelochemicals may interfere with the regulatory pathways of the GID1 and PYL9 genes,

which play crucial roles in controlling seed germination. Aqueous leaf extracts (2 %, 4 %, 6 %) were

assessed under controlled conditions and significant phytochemicals were characterised using

SwissADME, molecular docking, molecular dynamics (MD) and gmx_MMPBSA free-energy

analysis. Both species showed concentration-dependent inhibition but M. micrantha was more

phytotoxic. Z. mays germination decreased to 35 % at a 6 % extract concentration, than 90% in

control. SwissADME analysis indicated that highly lipophilic sesquiterpenes (logP ≈ 4–5; TPSA <

30 Å²) enhanced the membrane permeability, suggesting their potential as allelopathic agents. The

docking results also showed strong binding of key compounds (Luteolin, apigenin, caryophyllene,

cedrene and quercetin) to the ABA receptor (PYL2) and GA receptor (GID1), with affinities from -

8.0 to -10.1 kcal/mol. MD simulations confirmed stable ligand-receptor interactions for over 100 ns,

while gmx_MMPBSA analysis showed consistently favourable binding energies (-15 to -30

kcal/mol), confirming their capacity to disrupt hormonal signalling. This comprehensive approach

showed that the allelopathic effects of B. pilosa and M. micrantha resulted from synergistic

interactions between flavonoids and sesquiterpenes that disrupt ABA and GA mediated germination

pathways. These findings suggested the potential of allelochemicals as natural candidates for

sustainable weed management techniques.