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

Autor: Anitha Peter, Ramachandra Anantapur, Roshni Mohan Kumar
Rok vydání: 2021
Předmět:
Zdroj: Journal of Proteins and Proteomics. 12:307-324
ISSN: 2524-4663
0975-8151
DOI: 10.1007/s42485-021-00079-6
Popis: 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.
Databáze: OpenAIRE
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