Investigation of plant flavonoids as potential dengue protease inhibitors

Jayadevappa, Mangala K; Karkera, Pooja R; Siddappa, Ravikumar Y; Telkar, Sandeep; Karunakar, Prashantha

doi:10.34172/jhp.2020.46

Cited by 9 publications

(3 citation statements)

References 33 publications

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“…The plant compound is known to possess several biological activities such as neuroprotector (Shin et al., 2006 ), anti-inflammatory activity (Banerjee et al., 2002 ), anticancer (Lee et al., 2013 ), and many others. Amentoflavone have also been reported by several researchers as inhibitor of viral protease enzyme (Sun et al., 1995 ; Jayadevappa et al., 2020 ). Furthermore, rhamnazin-3-O-rutinoside, theaflavin-3,3-digallate, and kazinol-A also showed good binding affinity to the target proteins.…”

Section: Discussionmentioning

confidence: 89%

Screening of phytochemicals as potent inhibitor of 3-chymotrypsin and papain-like proteases of SARS-CoV2: an in silico approach to combat COVID-19

Swargiary

Mahmud

Saleh

2020

Journal of Biomolecular Structure and Dynamics

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COVID-19 and its causative organism SARS-CoV2 that emerged from Wuhan city, China have paralyzed the world. With no clinically approved drugs, the global health system is struggling to find an effective treatment measure. At this crucial juncture, screening of plant-derived compounds may be an effective strategy to combat COVID-19. The present study investigated the binding affinity of phytocompounds with 3-Chymotrypsin-like (3CLpro) and Papain-like proteases (PLpro) of SARS-CoV2 using in-silico techniques. A total of 32 anti-protease phytocompounds were investigated for the binding affinity to the proteins. Docking was performed in Autodock Vina. Pharmacophore descriptors of best ligands were studied using LigandScout. Molecular dynamics (MD) simulation of apo-protein and ligand-bound complexes was carried out in YASARA software. The druglikeness properties of phytocompounds were studied using ADMETlab. Out of 32 phytochemicals, amentoflavone and gallocatechin gallate showed the best binding affinity to 3CLpro (–9.4 kcal/mol) and PLpro (–8.8 kcal/mol). Phytochemicals such as savinin, theaflavin-3,3-digallate, and kazinol-A also showed strong affinity. MD simulation revealed ligand-induced conformational changes in the protein with decreased surface area and higher stability. The RMSD/F of proteins and ligands showed stability of the protein suggesting the effective binding of the ligand in both the proteins. Both amentoflavone and gallocatechin gallate possess promising druglikeness property. The present study thus suggests that Amentoflavone and Gallocatechin gallate may be potential inhibitors of 3CLpro and PLpro proteins and effective drug candidates for SARS-CoV2. However, the findings of in silico study need to be supported by in vivo studies to establish the exact mode of action. Communicated by Ramaswamy H. Sarma

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Section: Discussionmentioning

confidence: 89%

Screening of phytochemicals as potent inhibitor of 3-chymotrypsin and papain-like proteases of SARS-CoV2: an in silico approach to combat COVID-19

Swargiary

Mahmud

Saleh

2020

Journal of Biomolecular Structure and Dynamics

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“…Therefore, the use of high temperature provided a higher extraction of biologically active antiviral metabolites in C. alba, although it also showed a more cytotoxic profile. HPLC analysis of C. alba extracts According to our results, we hypothesize that flavonoids found in C. alba could be able to interact with viral replication enzymes, which are described in the literature as having antiviral activity [14,40,41], mainly against arboviruses [42][43][44][45][46][47], and against influenza viruses [48], enteroviruses [49,50], and hepatitis viruses [51,52]. Antiviral activity of four flavonoids (quercetin, naringin, hesperetin, and daidzein) was analyzed against dengue virus-type 2 (DENV-2) through plaque assay.…”

Section: Discussionmentioning

confidence: 90%

Preliminary analysis of a neotropical plant extract antiviral potential against Chikungunya and Mayaro viruses

Pires

Silva

Schallenberger

et al. 2021

Preprint

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Chikungunya and Mayaro fevers are viral infectious diseases, without vaccine or treatment, that causes fever and arthralgia. Establishing novel antiviral tools capable of preventing or treating Chikungunya virus (CHIKV), and Mayaro virus (MAYV) infections are needed. The use of plant-based compounds that affect the replication cycles of these viruses has been proposed as a promising strategy. Chiococca alba (L.) Hitchc. is a neotropical plant used by Yucatec Mayas traditional healers, mainly, as antipyretic and antirheumatic. To evaluate the potential of C. alba methanolic extracts against CHIKV and MAYV through preliminary analysis in vitro and in silico . The cytotoxicity profile of two C. alba roots methanolic extracts in Vero cells was performed by lysosomal viability using the neutral red assay, and the antiviral potential was determined by plaque assay. We further assessed, through in silico computational predictions, the possible interactions between the active site of the nsP2 proteases of these viruses with some secondary metabolites present in C. alba extracts, identified by High-Performance Liquid Chromatography (HPLC). Our partial phytochemical analysis revealed the presence of flavonoids, and phenolic acids in the C. alba extracts. Our in vitro assays showed that both C. alba extracts inhibited more than 70% of CHIKV and MAYV activities at 60 µg/mL concentration. Based on our in silico computational predictions, the flavonoids naringin and vitexin showed the greatest affinity energies with the CHIKV and MAYV nsP2 proteases, revealing the great potential of these compounds as viral inhibitors. The findings described here indicates that C. alba extracts, or their secondary metabolites, as a potential source of novel antiviral compounds.

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“…Some of the important flavonoids recently reported are discussed with various activities, such as antioxidative, anti-inflammatory, antitumoral, antiviral, and antibacterial effects ( Raekiansyah et al, 2018 ; Deng et al, 2020b ; Daneshzadeh et al, 2020 ; Macedo et al, 2020 ; Wang et al, 2020 ). In the present review, a brief idea of the role of these phytoconstituents has been described against dengue infections ( Jayadevappa et al, 2020 ). In addition, the mechanism of action with future possibilities as contemporary medicaments of plant metabolites that endorses traditional knowledge is also included.…”

Section: Introductionmentioning

confidence: 99%

Traditional Knowledge to Contemporary Medication in the Treatment of Infectious Disease Dengue: A Review

et al. 2022

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Dengue has become a worldwide affliction despite incessant efforts to search for a cure for this long-lived disease. Optimistic consequences for dengue vaccine are implausible as the efficiency is tied to previous dengue virus (DENV) exposure and a very high cost is required for large-scale production of vaccine. Medicinal plants are idyllic substitutes to fight DENV infection since they constitute important components of traditional medicine and show antiviral properties, although the mechanism behind the action of bioactive compounds to obstruct viral replication is less explored and yet to be discovered. This review includes the existing traditional knowledge on how DENV infects and multiplies in the host cells, conscripting different medicinal plants that obtained bioactive compounds with anti-dengue properties, and the probable mechanism on how bioactive compounds modulate the host immune system during DENV infection. Moreover, different plant species having such bioactive compounds reported for anti-DENV efficiency should be validated scientifically via different in vitro and in vivo studies.

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Investigation of plant flavonoids as potential dengue protease inhibitors

Cited by 9 publications

References 33 publications

Screening of phytochemicals as potent inhibitor of 3-chymotrypsin and papain-like proteases of SARS-CoV2: an in silico approach to combat COVID-19

Screening of phytochemicals as potent inhibitor of 3-chymotrypsin and papain-like proteases of SARS-CoV2: an in silico approach to combat COVID-19

Preliminary analysis of a neotropical plant extract antiviral potential against Chikungunya and Mayaro viruses

Traditional Knowledge to Contemporary Medication in the Treatment of Infectious Disease Dengue: A Review

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