Limitations of pharmacophore modeling for intrinsically disordered plant stress proteins: A case study of DHN1 in Zea mays.

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dc.contributor.authorAyinla, A., Ibrahim, A. S., Olayinka, B. U., Opadokun, W. O., Balogun, A., Lawal, A. R., Koiki, A. O., Kareem, I. and Etejere, E. O.
dc.date.accessioned2026-05-16T07:46:33Z
dc.date.available2026-05-16T07:46:33Z
dc.date.issued2025-12-27
dc.description.abstractDehydrins are highly conserved drought-responsive proteins that protect plant cells, yet their molecular mode of action remains unclear. In maize (Zea mays), Dehydrin 1 (DHN1) is strongly induced by drought stress and is closely associated with stress-related metabolites including abscisic acid, (ABA), salicylic acid (SA), γ-aminobutyric acid (GABA), β-aminobutyric acid (BABA), and proline. This study assessed the structural feasibility of direct small-molecule binding to DHN1 using molecular docking and pharmacophore-based virtual screening. Disorder prediction confirmed that DHN1 is predominantly intrinsically disordered, with conserved K-segments involved in macromolecular interactions. Docking analyses revealed uniformly weak binding affinities (−2.033 to −2.561 kcal/mol), consistent with non-specific and transient surface contacts. Although pharmacophore modeling modestly improved docking scores, inconsistent binding geometries and poor RMSD convergence indicated a lack of true structural complementarity. These results support the classification of DHN1 as a non-ligand-binding protein that functions primarily through macromolecular stabilization and membrane association, highlighting the need to align computational approaches with protein structural properties in plant stress biology.
dc.description.sponsorshipSelf
dc.identifier.issnhttps://journals.fukashere.edu.ng/index.php/jjsr
dc.identifier.urihttps://kwasuspace.kwasu.edu.ng/handle/123456789/7216
dc.language.isoen
dc.titleLimitations of pharmacophore modeling for intrinsically disordered plant stress proteins: A case study of DHN1 in Zea mays.
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