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Unravelling the natural dual-target inhibiting potential of cucurbit bioactive compounds for the management of cucumber mosaic virus (CMV) through computational approaches

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Abstract

Cucumber mosaic virus (CMV), one of the top ten most devastating plant pathogenic viruses infects nearly 1300 crop species causing huge economic losses. It is transmitted by more than 80 aphid species (Insecta: Hemiptera: Aphidoidea) including Myzus persicae and Aphis gossypii in a non-persistent, stylet-borne manner. The coat protein (CP) of the virus is identified as the primary determinant for aphid transmission, and a stylet-borne M. persicae Cuticle Protein (MPCP4) RR1 is crucial for the CMV acquisition. All the conventional management strategies rely on heavy use of eco-unfriendly agrochemicals, leading to the development of multi-drug insect resistance. Though, cucurbits lack completely resistant varieties for CMV, have a powerhouse of several endogenous bioactive compounds. In the present study, molecular docking was performed with 61 selected cucurbit bioactive compounds against two target proteins; the CMV–CP and RR1 protein for their binding energies, molecular interactions, and inhibition constant. The prime MM–GBSA approach was further used for calculating the change in Gibb’s free energy of binding (ΔG) and the per residue contribution of the selected top-scored ligand molecules. Our docking results showed that two phenolic compounds topped the list viz., amentoflavone and quercetin with higher binding affinities towards both the targets by which these compounds exhibit the anti-viral and insecticidal effect. Furthermore, the lead molecule amentoflavone had energetically more favorable ΔG value for the CP and cucurbitacin D for RR1 protein, respectively. These compounds also had lower toxicity and better agrochemical-like properties than synthetic pesticides. Based on these results, it would be interesting to determine their dual inhibiting potential and field applicability as a safe sustainable approach for CMV disease management.

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Acknowledgements

The authors are thankful to the University of Agricultural Sciences, Bangalore, India to provide all the facilities to carry out this work. RMK is thankful to Indian Council of Agricultural Research, New Delhi for providing national doctoral fellowship, ICAR-SRF.

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This work was performed using open source software and hence received no external funding.

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  1. Department of Plant Biotechnology, GKVK, University of Agricultural Sciences, Bengaluru, 560065, India

    Roshni Mohan Kumar, Ramachandra Anantapur & Anitha Peter

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  1. Roshni Mohan Kumar
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  2. Ramachandra Anantapur
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RMK performed all the in silico analysis, prepared the figures and wrote the draft manuscript, RA analyzed and interpreted the data. AP edited, revised and approved the final manuscript.

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Correspondence to Anitha Peter.

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Kumar, R.M., Anantapur, R. & Peter, A. Unravelling the natural dual-target inhibiting potential of cucurbit bioactive compounds for the management of cucumber mosaic virus (CMV) through computational approaches. J Proteins Proteom 12, 307–324 (2021). https://doi.org/10.1007/s42485-021-00079-6

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  • DOI: https://doi.org/10.1007/s42485-021-00079-6

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