Screening of phytoconstituents of Andrographis paniculata against various targets of Japanese encephalitis virus: An in-silico and in-vitro target-based approach

Bhosale, Shailesh; Kumar, Anoop

doi:10.1016/j.crphar.2021.100043

Cited by 11 publications

(8 citation statements)

References 31 publications

(35 reference statements)

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“…In drug discovery pipelines, medicinal plants have become the popular source of natural compounds with high structural diversity against viral infections [ 39 , 40 , 41 , 42 , 43 ]. Several medicinal plants or natural compounds have shown promising effects against JEV [ 33 , 44 , 45 , 46 , 47 ]. Echinacea angustifolia ( E. angustifolia ) is one of the most well-known medicinal plants in its genus, which has been studied for medicinal properties, including antibacterial, anti-inflammatory, and antiviral activity properties [ 48 , 49 , 50 , 51 , 52 , 53 ].…”

Section: Introductionmentioning

confidence: 99%

Discovery of Small Molecules from Echinacea angustifolia Targeting RNA-Dependent RNA Polymerase of Japanese Encephalitis Virus

Yadav

El‐Kafrawy

El-Daly

et al. 2022

Life

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The Japanese encephalitis virus (JEV), a mosquito-borne flavivirus that causes viral encephalitis leading to neural damage, is a major threat in most Asian countries. The RNA-dependent RNA polymerase (RdRp) present in the viral genome is the key component for genome replication, making it an attractive target for antiviral drug development. In this study, the natural products from Echinacea angustifolia were retrieved for structure-based virtual screening against JEV–RdRp. The top six compounds (Echinacoside, Echinacin, Rutin, Cynaroside, Quercetagetin 7-glucoside, and Kaempferol-3-glucoside) were obtained based on the highest negative docking score, ADMET (absorption, distribution, metabolism, excretion, and toxicity), and molecular interaction. The computational analysis of these selected compounds against the co-crystallized ligands, i.e., ATP and GTP, were performed. Further, 100 ns molecular dynamic simulation and post-free binding energy calculation of all the selected compounds complexed with JEV–RdRP were performed to check the stability of the complexes. The obtained results showed considerable stability and intermolecular interaction with native ligand-binding site residues of JEV–RdRp. Hence, selected natural compounds are admissible inhibitors of JEV–RdRp protein and can be considered for future antiviral drug development studies.

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Section: Introductionmentioning

confidence: 99%

Discovery of Small Molecules from Echinacea angustifolia Targeting RNA-Dependent RNA Polymerase of Japanese Encephalitis Virus

Yadav

El‐Kafrawy

El-Daly

et al. 2022

Life

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“…26 Docking studies are widely used to predict the energetically favored binding conformation of ligand in the active site of the target. 27 The results of the current investigation have indicated the involvement of HLA*B1502, HLA*B5801, and HLA*B5801 in the antiviral drugsinduced DRESS syndrome. However, the HLA is not the only and determining factor in the pathogenesis of DRESS.…”

Section: Discussionmentioning

confidence: 63%

Association of antiviral drugs and their possible mechanisms with DRESS syndrome using data mining algorithms

Sharma

Roy

Sharma

et al. 2023

Journal of Medical Virology

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Antiviral drugs are not known for drug reaction with eosinophilia and systemic symptoms (DRESS) syndrome. The current study aims is to find out the association of antiviral drugs and their possible mechanism with DRESS. Data mining algorithms such as proportional reporting ratio that is, PRR (≥2) with associated χ 2 value (>4), reporting odds ratio that is, ROR (≥2) with 95% confidence interval and case count (≥3) were calculated to identify a possible signal. Further, molecular docking studies were conducted to check the interaction of selected antiviral drugs with possible targets. The potential signal of DRESS was found to be associated with abacavir, acyclovir, ganciclovir, lamivudine, lopinavir, nevirapine, ribavirin, ritonavir, and zidovudine among all selected antiviral drugs. Further, subgroup analysis has also shown a potential signal in different age groups and gender. The sensitivity analysis results have shown a decrease in the strength of the signal, however, there was no significant impact on the outcome except for acyclovir. The docking results have indicated the possible involvement of human leukocyte antigen (HLA)*B1502 and HLA*B5801. The positive signal of DRESS was found with selected antiviral drugs except for acyclovir.antiviral drugs, data mining algorithms, docking study, DRESS | INTRODUCTIONVarious unexpected adverse drug reactions (ADRs) are observed in the postmarketing phase of drugs which are important for patient safety. Therefore, signal analysis plays an important role which is defined by World Health Organization (WHO) as "Reported information on a possible causal relationship between an adverse event and a drug, the relationship being previously unknown or incompletely documented. 1 Signals of disproportionate reporting (SDRs) are defined as the statistical association of drugs and ADRs which is also known as drug-event pairs. 2 Data mining algorithms (DMAs) such as proportionality reporting ratio (PRR) with associated χ 2 value, and reporting odds ratio (ROR) with 95% confidence interval are used to generate a hypothesis for SDRs using global databases such as Food and Drug Administration (FDA) adverse event reporting system (FAERS). 3,4 FAERS is a web-based tool for the public that contains human adverse events data reported to FDA by healthcare providers, consumers, and pharmaceutical industries. 5 OpenVigil is a tool used to extract clean data from the FAERS database. 6 Various classes of antiviral drugs such as nucleoside reverse transcriptase inhibitors (NRTIs), non-nucleoside reverse transcriptase inhibitors (NNRTIs), protease inhibitors (PIs), and so forth are widely used in the treatment of various types of viral infections. 7 Most common ADRs associated with the use of these drugs are upset stomach, vomiting, diarrhea, and dizziness with antiherpes drugs (acyclovir, famciclovir, ganciclovir, etc.), headache, nausea, insomnia, bronchitis, hypersensitivity reactions with antiinfluenza virus drugs (oseltamivir, zanamivir, peramivir), pharyngitis, anemia, neutropenia,

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“…The ADMET analysis was carried out by using the pkCSM online web tool and the compound was shown to have a good pharmacokinetic and safety profile of Andrographolide. In addition, an in-vitro study also confirmed that Andrographolide has inhibitory potential against the NS3 protease of the Japanese encephalitis virus [34]. In these studies, the compound Andrographolide from Andrographis paniculata was predicted by the pkCSM tool and showed a negative result for toxicity analysis and was proven to be an efficient antiviral drug for human consumption.…”

Section: Discussionmentioning

confidence: 74%

“…The toxicity properties of the phytochemicals were predicted by using the web tool called pkCSM. It is one of the in silico software which predicts the toxicity caused by molecules to humans [32,34,35]. By using the pkCSM web tool, hepatotoxicity, AMES toxicity, hERG I inhibitor, max.…”

Section: Toxicity Predictionmentioning

confidence: 99%

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In silico studies of viral protein inhibitors of Marburg virus using phytochemicals from Andrographis paniculata

Hariprasath¹,

Akashpriya²,

Lakshmaiah³

et al. 2022

J App Biol biotech

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The Marburg virus is a causative agent of Marburg hemorrhagic fever, which was discovered in Marburg, Germany, in 1967. It is a highly contagious and fatal disease transmitted by body fluids. The reservoir host is African fruit bats. Currently, there is no vaccine available to control this disease. Medicinal plants possess many phytochemicals of great therapeutic value. Many have antiviral properties and have been identified as promising drug molecules against various viral diseases proven with an in silico approach. The current research uses the in silico approach to identify the phyto-derived drugs from Andrographis paniculata to treat the Marburg virus. Twenty-four bioactive molecules from the A. paniculata plant were investigated against the targets VP35 and VP40 of Marburg viral proteins using the AutoDock Vina 1.1.2 tool. Out of 24 compounds, Andrographidine C, Andrographidine A, Andrographolactone, and 7-O-methylwogonin showed best docking scores for the target VP40 dimer while Bisandrographolide A, Luteolin Andrographolide, and Andrographiside showed best docking scores with VP35 protein. To determine the druglikeness, pharmacokinetic and pharmacodynamic properties and toxicity for each target's highest docking score compound was assessed using the Swiss absorption, distribution, metabolism, and excretion (ADME) and pkCSM tool. Andrographidine C and Andrographolide performed well in all the parameters of ADME and toxicity. These compounds are recommended as effective inhibitors of VP35 and VP40 of Marburg virus and potential antiviral drugs to treat the hemorrhagic disease. Furthermore, in vitro and in vivo studies can be used to examine the effectiveness and mode of action against the proteins of the Marburg virus.

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Screening of phytoconstituents of Andrographis paniculata against various targets of Japanese encephalitis virus: An in-silico and in-vitro target-based approach

Cited by 11 publications

References 31 publications

Discovery of Small Molecules from Echinacea angustifolia Targeting RNA-Dependent RNA Polymerase of Japanese Encephalitis Virus

Discovery of Small Molecules from Echinacea angustifolia Targeting RNA-Dependent RNA Polymerase of Japanese Encephalitis Virus

Association of antiviral drugs and their possible mechanisms with DRESS syndrome using data mining algorithms

In silico studies of viral protein inhibitors of Marburg virus using phytochemicals from Andrographis paniculata

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