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. 2018 Jul;55(7):2702-2711.
doi: 10.1007/s13197-018-3192-0. Epub 2018 Apr 30.

Effect of pomegranate peel extract on shelf life of strawberries: computational chemistry approaches to assess antifungal mechanisms involved

D Rongai  1 , N Sabatini  2 , P Pulcini  1 , C Di Marco  2 , L Storchi  3   4 , A Marrone  3
Affiliations

Effect of pomegranate peel extract on shelf life of strawberries: computational chemistry approaches to assess antifungal mechanisms involved

D Rongai et al. J Food Sci Technol. 2018 Jul.

Abstract

In Italy Botrytis cinerea represents the most significant disease in strawberry crops and causes major quality and quantity losses in postharvest storage. An alternative strategy to the synthetic fungicides in crop defence could be the use of bioactive compounds with high antifungal activity. This research regards the use of Punica granatum peel extract to extend the shelf life of strawberry and the proposal of a possible mechanism for its antifungal activity. In vitro and in vivo tests showed the ability of pomegranate peel extract to control strawberry gray mould. Fourier transform near infrared spectroscopy showed a high correlation between spectra and disease severity then, a putative molecular mechanism for the interaction of punicalagin on ergosterol of fungal membrane was described by means of computational chemistry approaches. Molecular dynamics simulations were performed by using Gromacs to gain multiconformational representations of either punicalagin and an antifungal compound of clinical relevance, i.e. amphotericin B. The use of grid-based procedures, allowed to shed some light on the molecular mechanism featuring the antifungal activity of punicalagin.

Keywords: Computational chemistry; Ergosterol; Gray mould; Postharvest diseases; Punicalagin.

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Figures

Fig. 1
Fig. 1
HPLC-MRM mass spectrometry chromatograms and relatives m/z ion fragments of punicalagins I and II of P. granatum hydro alcoholic peel extract (a) and P. granatum aqueous peel extract (b)
Fig. 2
Fig. 2
Effects of the extract (0.75, 1.5 and 3% w/v) on strawberry fruits 7 days after treatments
Fig. 3
Fig. 3
Pomegranate aqueous peel extract (PAE) effect on disease incidence (DI) and disease severity (DS) on Botritis cenerea
Fig. 4
Fig. 4
Molecular interaction fields calculated by using N1 (blue), O (yellow), and DRY (red) probes on the most representative structure of AmB (a) and p-alagin (b). MIFs are reported as isosurfaces (mesh)—isovalue of − 3, − 3, and − 0.3 for the N1, O, and DRY field, respectively. 2D sketches of AmB and p-alagin displaying the regions with hydrophilic or hydrophobic character are also reported (color figure online)
Fig. 5
Fig. 5
Top (left) and side (right) view of a putative extra-membrane aggregate formed by eight p-alagin units
See this image and copyright information in PMC

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