ArticlePeerJ2016
In silico study on anti-Chikungunya virus activity of hesperetin.
Article in PeerJ, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed, 38 citations in OpenAlex.
- Potent Inhibition of Chikungunya Virus Entry by a Pyrazole-Benzene Derivative: A Computational Study Targeting the E1-E2 Glycoprotein Complex.International journal of molecular sciences · 2025Article
- Unlocking the dual power of Charybdis natator shell: antiviral and larvicidal activities.Bioresources and bioprocessing · 2025Article
- In silico identification of phytoconstituents fromIn silico pharmacology · 2025Article
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- Growth in chikungunya virus-related research in ASEAN and South Asian countries from 1967 to 2022 following disease emergence: a bibliometric and graphical analysis.Globalization and health · 2023Article
- Insights into the role of the cobalt(III)-thiosemicarbazone complex as a potential inhibitor of the Chikungunya virus nsP4.Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2023Article
- Recent Advances in Pharmaceutical Cocrystals: A Focused Review of Flavonoid Cocrystals.Molecules (Basel, Switzerland) · 2023Review
- Target specific inhibition of West Nile virus envelope glycoprotein and methyltransferase using phytocompounds: anFrontiers in microbiology · 2023Article
- Article
- Current Status of Chikungunya in India.Frontiers in microbiology · 2021Review
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- π-Cation Interactions in Molecular Recognition: Perspectives on Pharmaceuticals and Pesticides.Journal of agricultural and food chemistry · 2018Review
- Flavonoids: promising natural compounds against viral infections.Archives of virology · 2017Review
Corrections and comments
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Authors and funding
6 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundThe re-emerging,
methods3D structures of CHIKV nsP2 (3TRK) and nsP3 (3GPG) were retrieved from Protein Data Bank (PDB), whereas nsP1, nsP4 and cellular factor SPK2 were modeled using Iterative Threading Assembly Refinement (I-TASSER) server based on respective amino acids sequence. We performed molecular docking on hesperetin against all four CHIKV non-structural proteins and SPK2. Proteins preparation and subsequent molecular docking were performed using Discovery Studio 2.5 and AutoDock Vina 1.5.6. The Lipinski's values of the ligand were computed and compared with the available data from PubChem. Two non-structural proteins with crystal structures 3GPG and 3TRK in complexed with hesperetin, demonstrated favorable free energy of binding from the docking study, were further explored using molecular dynamics (MD) simulations.
resultsWe observed that hesperetin interacts with different types of proteins involving hydrogen bonds, pi-pi effects, pi-cation bonding and pi-sigma interactions with varying binding energies. Among all five tested proteins, our compound has the highest binding affinity with 3GPG at -8.5 kcal/mol. The ligand used in this study also matches the Lipinski's rule of five in addition to exhibiting closely similar properties with that of in PubChem. The docking simulation was performed to obtain a first guess of the binding structure of hesperetin complex and subsequently analysed by MD simulations to assess the reliability of the docking results. Root mean square deviation (RMSD) of the simulated systems from MD simulations indicated that the hesperetin complex remains stable within the simulation timescale. DISCUSSION: The ligand's tendencies of binding to the important proteins for CHIKV replication were consistent with our previous in vitro screening which showed its efficacy in blocking the virus intracellular replication. NsP3 serves as the highest potential target protein for the compound's inhibitory effect, while it is interesting to highlight the possibility of interrupting CHIKV replication via interaction with host cellular factor. By complying the Lipinski's rule of five, hesperetin exhibits drug-like properties which projects its potential as a therapeutic option for CHIKV infection.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.