Plant-derived antiviral drugs as novel hepatitis B virus inhibitors: Cell culture and molecular docking study

The title compound, C15H22N4O5S, was prepared via alkylation of 3-(chloromethyl)-5-(pentan-3-yl)-1,2,4-oxadiazole in anhydrous dioxane in the presence of triethylamine. The thiadiazine ring has an envelope conformation with the S atom displaced by 0.4883 (6) Å from the mean plane through the other five atoms. The planar 1,2,4-oxadiazole ring is inclined to the mean plane of the thiadiazine ring by 77.45 (11)°. In the crystal, molecules are linked by C—H...N hydrogen bonds, forming chains propagating along the b-axis direction. Hirshfeld surface analysis and two-dimensional fingerprint plots have been used to analyse the intermolecular contacts present in the crystal. Molecular docking studies were use to evaluate the title compound as a potential system that interacts effectively with the capsid of the Hepatitis B virus (HBV), supported by an experimental in vitro HBV replication model.

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Synthesis, X-ray Crystal Structure, Hirshfeld Surface Analysis, and Molecular Docking Study of Novel Hepatitis B (HBV) Inhibitor: 8-Fluoro-5-(4-fluorobenzyl)-3-(2-methoxybenzyl)-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one

Crystals ◽

10.3390/cryst9080379 ◽

2019 ◽

Vol 9 (8) ◽

pp. 379 ◽

Cited By ~ 5

Author(s):

Ivashchenko ◽

Mitkin ◽

Kravchenko ◽

Kuznetsova ◽

Kovalenko ◽

...

Keyword(s):

Molecular Docking ◽

Hepatitis B Virus ◽

Hepatitis B ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Biologically Active ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Study ◽

X Ray ◽

B Virus

A method for the synthesis of 8-fluoro-5-(4-fluorobenzyl)-3-(2-methoxybenzyl)-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one has been developed and the electronic and spatial structure of a new biologically active molecule has been studied both theoretically and experimentally. The title compound was crystallized from acetonitrile and the single-crystal X-ray analysis has revealed that it exists in a monoclinic P21/n space group, with one molecule in the asymmetric part of the unit cell, a = 16.366(3) Å, b = 6.0295(14) Å, c = 21.358(4) Å, β = 105.21(2)°, V = 2033.7(7) Å3 and Z = 4. Hirshfeld surface analysis was used to study intermolecular interactions in the crystal. Molecular docking studies have evaluated the investigated compound as a new inhibitor of hepatitis B. Testing for anti-hepatitis B virus activity has shown that this substance has in vitro nanomolar inhibitory activity against Hepatitis B virus (HBV).

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Comparative molecular docking analysis among six scFv monoclonal antibodies against hepatitis B virus surface antigen

Anais do III Simpósio Internacional de Imunobiológicos ◽

10.35259/isi.sact.2016_27533 ◽

2016 ◽

Author(s):

Artur Dias ◽

Márcia Arissawa ◽

Alexandre Figueiredo ◽

João Silva

Keyword(s):

Monoclonal Antibodies ◽

Molecular Docking ◽

Hepatitis B Virus ◽

Hepatitis B ◽

Surface Antigen ◽

Virus Surface ◽

Docking Analysis ◽

Virus Surface Antigen ◽

B Virus ◽

Molecular Docking Analysis

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3D-QSAR, Molecular docking and Molecular Dynamics Simulations Analysis of a Series of Heteroaryldihydropyrimidine Derivatives as a Hepatitis B Virus Capsid Assembly Inhibitors

New Journal of Chemistry ◽

10.1039/d1nj02542b ◽

2021 ◽

Author(s):

Lu Chen ◽

Wen-Guang Liu ◽

Fei Xiong ◽

Chao Ma ◽

Chen Sun ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Hepatitis B Virus ◽

Hepatitis B ◽

Molecular Dynamics Simulations ◽

3D Qsar ◽

Vital Role ◽

Life Cycles ◽

B Virus ◽

Dynamics Simulations

HBV capsid protein (CP) plays a vital role in multiple life cycles of HBV and represents a novel anti-HBV target. Recently, a novel series of heteroaryldihydropyrimidine (HAPs) derivatives have been...

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