Molecular interaction of the antiviral compound CW‑33 and its analogues with the NS2B‑NS3 protease of the Japanese encephalitis virus

International Journal of Molecular Medicine
Kuan-Chung ChenJin-Cherng Lien

Abstract

In a previous study from our group, a novel compound, namely CW‑33 (ethyl 2‑(3',5'‑dimethylanilino)‑​4‑oxo‑4,5‑dihydrofuran‑3‑carboxylate) was identified that exhibited antiviral activity for Japanese encephalitis virus (JEV). The viral NS2B‑NS3 serine protease serves an important role in cytoplasmic cleavage events that occur during viral polyprotein maturation. The inhibition of viral RNA and protein syntheses was responsible for the antiviral activities of the novel furanonaphthoquinone derivatives that were discovered for the prevention of JEV infection. Consequently, the present study examined the molecular docking simulation of JEV protease with compound CW‑33 and its analogues, and developed quantitative structure‑activity relationship (QSAR) models to assess the potential antiviral activities of these compounds with regard to JEV. Molecular docking simulation indicated the potential ligand‑protein interactions associated with the antiviral activities of these compounds. According to the results of the QSAR models, the secondary amine group was an important moiety required for compound bioactivity, which enabled the formation of hydrogen bonding with the residue Glu155. Furthermore, the aromatic ring mapping of the pheny...Continue Reading

Methods Mentioned

BETA
X-ray

Software Mentioned

LigPlot +
DS2
MATLAB
CHARMM
CoMSIA
CoMFA
LibSVM
LigandFit

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