Thesis

In Silico Investigation of Cyclosporine Derivatives as the Potential Inhibitor of HBV Entry to NTCP Receptor.

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Hepatitis B disease is a liver infection that caused almost 296 million cases and 1 million
deaths worldwide in 2019. Hepatitis B disease was caused by the Hepatitis B virus which can easily
infect liver cells through high-affinity binding towards human NTCP receptor and will be internalized.
To resolve Hepatitis B virulence and severity, researchers have tried to utilize immunosuppressant
drugs such as cyclosporin A. However, this drug has several adverse effects on liver cells, one of
which is causing liver damage. Hence, this experiment proposes the use of cyclosporin A derivatives
as an HBV entry inhibitor as an alternative to minimize and even eliminate the adverse effects of
cyclosporin A usage. A total of six cyclosporin A derivatives were used in this experiment,
undergoing first screening by Lipinski’s rule of five. After the first screening, only four drugs pass the
rule requirements. The potential drug inhibitor for hNTCP receptor was determined by the QSAR
analysis, molecular docking, and ADMET prediction results. In the molecular docking analysis,
Alisporivir has the best binding affinity towards the hNTCP receptor. However, Alisporivir has poor
ADMET analysis results. With a poor ADMET result, the experiment can still be continued or elevated
on wet lab practices. To conclude, Alisporivir was the most favorable drug that fulfilled the
parameters. The molecular dynamics were also done to support the molecular docking result.

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Availability

Detail Information

Series Title

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Call Number

BM 22-025

Publisher

i3L, Jakarta : i3L, Jakarta., 2022

Collation

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Language

English

ISBN/ISSN

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Classification

NONE

Content Type

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Media Type

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Carrier Type

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Edition

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Subject(s)

Molecular Docking
Cyclosporin A derivatives
Hepatitis B
human NTCP receptor
preS1 domain
ADMET prediction
in silico study

Specific Detail Info

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Statement of Responsibility

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