Computational Approach Towards Exploring Potential Anti-Chikungunya Activity of Selected Flavonoids

Chikungunya virus (CHIKV) is a mosquito-borne alphavirus that causes chikungunya infection in humans. Despite the widespread distribution of CHIKV, no antiviral medication or vaccine is available against this virus. Therefore, it is crucial to find an effective compound to combat CHIKV. We aimed to...

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Vydané v:Scientific reports Ročník 6; číslo 1; s. 24027
Hlavní autori: Seyedi, Seyedeh Somayeh, Shukri, Munirah, Hassandarvish, Pouya, Oo, Adrian, Shankar, Esaki Muthu, Abubakar, Sazaly, Zandi, Keivan
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: London Nature Publishing Group UK 13.04.2016
Nature Publishing Group
Predmet:
631/114/2248
631/326/596/1296
Affinity
Antiviral Agents - chemistry
Antiviral Agents - pharmacology
Baicalin
Binding Sites
Chikungunya virus
Chikungunya virus - chemistry
Chikungunya virus - metabolism
Chromones - chemistry
Chromones - pharmacology
Computer applications
Flavanones - chemistry
Flavanones - pharmacology
Flavones
Flavonoids
Flavonoids - chemistry
Flavonoids - pharmacology
Humanities and Social Sciences
Ligands
Molecular Docking Simulation
multidisciplinary
Naringenin
Protein Binding
Proteins
Science
Science (multidisciplinary)
Thermodynamics
Vector-borne diseases
Viral Nonstructural Proteins - chemistry
Viral Nonstructural Proteins - metabolism
ISSN:2045-2322, 2045-2322
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Shrnutí:Chikungunya virus (CHIKV) is a mosquito-borne alphavirus that causes chikungunya infection in humans. Despite the widespread distribution of CHIKV, no antiviral medication or vaccine is available against this virus. Therefore, it is crucial to find an effective compound to combat CHIKV. We aimed to predict the possible interactions between non-structural protein 3 (nsP) of CHIKV as one of the most important viral elements in CHIKV intracellular replication and 3 potential flavonoids using a computational approach. The 3-dimensional structure of nsP3 was retrieved from the Protein Data Bank, prepared and, using AutoDock Vina, docked with baicalin, naringenin and quercetagetin as ligands. The first-rated ligand with the strongest binding affinity towards the targeted protein was determined based on the minimum binding energy. Further analysis was conducted to identify both the active site of the protein that reacts with the tested ligands and all of the existing intermolecular bonds. Compared to the other ligands, baicalin was identified as the most potential inhibitor of viral activity by showing the best binding affinity (−9.8 kcal/mol). Baicalin can be considered a good candidate for further evaluation as a potentially efficient antiviral against CHIKV.
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These authors contributed equally to this work.
ISSN:2045-2322
2045-2322
DOI:10.1038/srep24027