Computational investigation of phytoalexins as potential antiviral RAP-1 and RAP-2 (Replication Associated Proteins) inhibitor for the management of cucumber mosaic virus (CMV): a molecular modeling,<i>in silico</i>docking and MM-GBSA study

Kumar, Roshni Mohan; Anantapur, Ramachandra; Peter, Anitha; Chaitra, H V

doi:10.1080/07391102.2021.1968500

Cited by 4 publications

(2 citation statements)

References 51 publications

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“…Many researchers have investigated the antiviral properties of commercial chemicals such as ribavirin as well as plant-derived compounds against different viruses and have demonstrated the higher antiviral potential of natural components compared to synthetic chemicals (Zhao et al, 2015;Gan et al, 2017;Lu et al, 2019). Based on results of this study, in which the interaction of AMV envelope protein and essential oils was investigated for the first time with in silico docking, some of the essential oil compounds exhibited higher binding affinity than the commercial chemical ribavirin but lower binding affinity than the two different flavonoids used in the study and these results are in agreement with the results reported from previous studies (Iobbi et al, 2022;Mohan Kumar et al, 2022).…”

Section: Discussion Discussion Discussionsupporting

confidence: 90%

Coat protein of alfalfa mosaic alfamovirus (AMV) from Türkiye: genetic inference and in silico docking analysis for potential antiphytoviral purposes

DEMİREL,

GÜLLER,

USTA

et al. 2024

Not Bot Horti Agrobo

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In 2021, a study was conducted in the Denizli region of Türkiye to investigate the phylogenetic relationship and presence of alfalfa mosaic alfamovirus (AMV) infecting pepper plants exhibiting viral disease symptoms. A total of 57 samples were collected, of which twenty-four tested positive for AMV with reverse transcriptase polymerase chain reaction (RT-PCR) assays. Samples from pepper plants displaying virus symptoms gave positive bands on the agarose gel, while healthy plants yielded negative results. One of the positive samples was randomly selected, cloned and sequenced. This sequence of the Denizli AMV isolate (753 bp) was recorded in the GenBank database with accession number OQ845956. The nucleotide sequence showed a high nucleotide consensus of 97%-99% compared with the nucleotide sequences of the same variants from different origins in GenBank. According to the phylogenetic tree generated through the Neighbour Joining (NJ) method, this AMV isolate belongs to the same group as Iranian isolates from various of hosts. Furthermore, in silico docking analysis of the coat protein (CP) of the AMV isolate and promising 12 essential oil compounds was performed to enable potential antiviral drug development. Docking study showed that eucalyptol, eugenol and carvacrol can make important contributions to the advancement of drug-based strategies for the managing of plant viruses by interacting with the virus coat protein of high binding energies, -5.3, -5.2 and -5.0 kcal mol-1, respectively. Although the presence of AMV in Denizli province has been reported previously, this study reports the phylogenetic relationships and docking analysis of the new AMV isolate in pepper crops.

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Section: Discussion Discussion Discussionsupporting

confidence: 90%

Coat protein of alfalfa mosaic alfamovirus (AMV) from Türkiye: genetic inference and in silico docking analysis for potential antiphytoviral purposes

DEMİREL,

GÜLLER,

USTA

et al. 2024

Not Bot Horti Agrobo

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“…Iristectorigenin A possesses antioxidant and anti-inflammatory effects ( Al-Qudah et al, 2015 ; Lim et al, 2017 ). Moracin D and Moracin E exhibit antioxidant effects and hold substantial medicinal value in antiviral and anticancer research ( Yoon et al, 2021 ; Mohan Kumar et al, 2022 ). These active constituents of ML exert antiviral effects through diverse mechanisms, highlighting the potential of ML in countering the EV71 virus.…”

Section: Discussionmentioning

confidence: 99%

Network pharmacology-based exploration identified the antiviral efficacy of Quercetin isolated from mulberry leaves against enterovirus 71 via the NF-κB signaling pathway

Liu,

Li,

Wang

et al. 2023

Front. Pharmacol.

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Introduction: Mulberry leaf (ML) is known for its antibacterial and anti-inflammatory properties, historically documented in “Shen Nong’s Materia Medica”. This study aimed to investigate the effects of ML on enterovirus 71 (EV71) using network pharmacology, molecular docking, and in vitro experiments.Methods: We successfully pinpointed shared targets between mulberry leaves (ML) and the EV71 virus by leveraging online databases. Our investigation delved into the interaction among these identified targets, leading to the identification of pivotal components within ML that possess potent anti-EV71 properties. The ability of these components to bind to the targets was verified by molecular docking. Moreover, bioinformatics predictions were used to identify the signaling pathways involved. Finally, the mechanism behind its anti-EV71 action was confirmed through in vitro experiments.Results: Our investigation uncovered 25 active components in ML that targeted 231 specific genes. Of these genes, 29 correlated with the targets of EV71. Quercetin, a major ingredient in ML, was associated with 25 of these genes. According to the molecular docking results, Quercetin has a high binding affinity to the targets of ML and EV71. According to the KEGG pathway analysis, the antiviral effect of Quercetin against EV71 was found to be closely related to the NF-κB signaling pathway. The results of immunofluorescence and Western blotting showed that Quercetin significantly reduced the expression levels of VP1, TNF-α, and IL-1β in EV71-infected human rhabdomyosarcoma cells. The phosphorylation level of NF-κB p65 was reduced, and the activation of NF-κB signaling pathway was suppressed by Quercetin. Furthermore, our results showed that Quercetin downregulated the expression of JNK, ERK, and p38 and their phosphorylation levels due to EV71 infection.Conclusion: With these findings in mind, we can conclude that inhibiting the NF-κB signaling pathway is a critical mechanism through which Quercetin exerts its anti-EV71 effectiveness.

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Polyphenol Phytoalexins as the Determinants of Plant Disease Resistance

Sharma,

Sharma

et al. 2024

Plant Phenolics in Biotic Stress Management

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Computational investigation of phytoalexins as potential antiviral RAP-1 and RAP-2 (Replication Associated Proteins) inhibitor for the management of cucumber mosaic virus (CMV): a molecular modeling,in silicodocking and MM-GBSA study

Cited by 4 publications

References 51 publications

Coat protein of alfalfa mosaic alfamovirus (AMV) from Türkiye: genetic inference and in silico docking analysis for potential antiphytoviral purposes

Coat protein of alfalfa mosaic alfamovirus (AMV) from Türkiye: genetic inference and in silico docking analysis for potential antiphytoviral purposes

Network pharmacology-based exploration identified the antiviral efficacy of Quercetin isolated from mulberry leaves against enterovirus 71 via the NF-κB signaling pathway

Polyphenol Phytoalexins as the Determinants of Plant Disease Resistance

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