In Silico Prediction of the Phosphorylation of NS3 as an Essential Mechanism for Dengue Virus Replication and the Antiviral Activity of Quercetin

Alomair, Lamya; Almsned, Fahad; Ullah, Aman; Jafri, M. Saleet

doi:10.3390/biology10101067

Cited by 5 publications

(2 citation statements)

References 87 publications

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“…Treatment with 50 µg/mL quercetin lowered DENV-2 RNA levels by 67% in a cell-based assay [9]. Molecular docking and molecular dynamics studies have shown that DENV NS5 polymerase or NS3 protease are targets of quercetin [51,52]. Furthermore, resveratrol blocks the translocation of high mobility group box 1, ultimately leading to the production of interferon-stimulated genes against DENV infection [53].…”

Section: Discussionmentioning

confidence: 99%

Grape Seed Proanthocyanidins Inhibit Replication of the Dengue Virus by Targeting NF-kB and MAPK-Mediated Cyclooxygenase-2 Expression

Chen

Hossen

Liu

et al. 2023

Viruses

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Dengue virus (DENV) infection is a serious global health issue as it causes severe dengue hemorrhagic fever and dengue shock syndrome. Since no approved therapies are available to treat DENV infection, it is necessary to develop new agents or supplements that can do this. In this study, grape seed proanthocyanidins extract (GSPE), which is widely consumed as a dietary supplement, dose-dependently suppressed the replication of four DENV serotypes. The inhibitory mechanism demonstrated that GSPE downregulated DENV-induced aberrant cyclooxygenase-2 (COX-2) expression, revealing that the inhibitory effect of the GSPE on DENV replication involved targeting DENV-induced COX-2 expression. Mechanistic studies on signaling regulation have demonstrated that GSPE significantly reduced COX-2 expression by inactivating NF-κB and ERK/P38 MAPK signaling activities. Administrating GSPE to DENV-infected suckling mice reduced virus replication, mortality, and monocyte infiltration of the brain. In addition, GSPE substantially reduced the expression of DENV-induced inflammatory cytokines associated with severe dengue disease, including tumor necrosis factor-α, nitric oxide synthase, interleukin (IL)-1, IL-6, and IL-8, suggesting that GSPE has potential as a dietary supplement to attenuate DENV infection and severe dengue.

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Section: Discussionmentioning

confidence: 99%

Grape Seed Proanthocyanidins Inhibit Replication of the Dengue Virus by Targeting NF-kB and MAPK-Mediated Cyclooxygenase-2 Expression

Chen

Hossen

Liu

et al. 2023

Viruses

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show abstract

“…The docking results were validated using MD simulation. GROMACS version 4.0, Win64-multicore version which included the CHARMM 36 force eld [19] and the TIP3P water model was utilized for the simulations.…”

Section: Molecular Dynamics Simulation Analysismentioning

confidence: 99%

Drug Design, Molecular Docking and Dynamics Studies on the Interaction of Voxelotor, L- Glutamine and Hydroxy Urea with Human Carbonmonoxy Hemoglobin S

Jibrin

Uzairu

Shallangwa

et al. 2023

Preprint

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Sickel cell disease (SCD) is a defect in hemoglobin structure that leads to deficiency in oxygen transfer in the body. Voxelotor, L- Glutamine and Hydroxyurea are three out of the four drugs approved by the FDA to treat SCD, yet the disease is incurable. The medical community are searching for new drug and new drug target that can cure or inhibit the product of this disease. In this research, we used molecular docking, molecular dynamics (MD) simulation and ADMET studies to analyze the interactions of these drugs. MD potential of the three drugs into the active site of hemoglobin S was investigated. Voxelotor has the highest score, with a binding energy of -21.66 kcalmol-1. Out of the Eight new drug designed based on the backbone of Voxelotor, it was found out that Vox8 has the best binding energy of -24.73 kcalmol-1, followed by Vox7 with binding energy of -22.30 kcalmol-1 and Vox4 with -21.81 kcalmol-1 respectively. The docking results were validated with the aid of MD simulations, the results revealed that the complex of the ligand and the receptor protein is stable at 300K. For the prediction of blood-brain barrier penetration, the SwissADMET web based service was able to predict the BBB profile for the designed drugs, Lipinski’s rule was obeyed, bioavailability Score were good which led to the understanding of the biological activities of the compounds.

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Recent advances in natural products as potential inhibitors of dengue virus with a special emphasis on NS2b/NS3 protease

2022

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In Silico Prediction of the Phosphorylation of NS3 as an Essential Mechanism for Dengue Virus Replication and the Antiviral Activity of Quercetin

Cited by 5 publications

References 87 publications

Grape Seed Proanthocyanidins Inhibit Replication of the Dengue Virus by Targeting NF-kB and MAPK-Mediated Cyclooxygenase-2 Expression

Grape Seed Proanthocyanidins Inhibit Replication of the Dengue Virus by Targeting NF-kB and MAPK-Mediated Cyclooxygenase-2 Expression

Drug Design, Molecular Docking and Dynamics Studies on the Interaction of Voxelotor, L- Glutamine and Hydroxy Urea with Human Carbonmonoxy Hemoglobin S

Recent advances in natural products as potential inhibitors of dengue virus with a special emphasis on NS2b/NS3 protease

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