Allosteric inhibition of dengue virus RNA-dependent RNA polymerase by Litsea cubeba phytochemicals: a computational study.
J Biomol Struct Dyn
; 42(10): 5402-5414, 2024 Jul.
Article
in En
| MEDLINE
| ID: mdl-38764132
ABSTRACT
RNA-dependent RNA polymerase (RdRp) is considered a potential drug target for dengue virus (DENV) inhibition and has attracted attention in antiviral drug discovery. Here, we screened 121 natural compounds from Litsea cubeba against DENV RdRp using various approaches of computer-based drug discovery. Notably, we identified four potential compounds (Ushinsunine, Cassameridine, (+)-Epiexcelsin, (-)-Phanostenine) with good binding scores and allosteric interactions with the target protein. Moreover, molecular dynamics simulation studies were done to check the conformational stability of the complexes under given conditions. Additionally, we performed post-simulation analysis to find the stability of potential drugs in the target protein. The findings suggest Litsea cubeba-derived phytomolecules as a therapeutic solution to control DENV infection.Communicated by Ramaswamy H. Sarma.
Key words
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Antiviral Agents
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RNA-Dependent RNA Polymerase
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Litsea
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Dengue Virus
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Molecular Dynamics Simulation
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Molecular Docking Simulation
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Phytochemicals
Language:
En
Journal:
J Biomol Struct Dyn
Year:
2024
Document type:
Article
Affiliation country: