The Comparison of Myrcludex B and Pentacyclic Triterpenoid Compound Binding Affinity Toward Human NTCP Receptor and Its Ability to Inhibit HBV and HDV Entry | Indonesia International Institute for Life Sciences

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The Comparison of Myrcludex B and Pentacyclic Triterpenoid Compound Binding Affinity Toward Human NTCP Receptor and Its Ability to Inhibit HBV and HDV Entry

Nio Meinwen Metta Suryanto - Personal Name;

Hepatitis is an inflammation of the liver that is caused by a variety of infectious viruses and noninfectious agents. Hepatitis B is one of the most common type of hepatitis caused by hepatitis B virus. Coinfection of hepatitis D on patient with chronic hepatitis b infection has been proven to accelerates progression of the disease to a more severe disease in all ages. The current treatment for both hepatitis b and hepatitis d has also been proven to have a significant side effect and thus a new drug with lower side effect are needed.
Using molecular docking, ADME, toxicity, and QSAR analysis, Myrcludex B and 14 type of pentacyclic triterpenoids were studied to determine its binding affinity towards NTCP and to assess its safety in the body. The results show that Myrcludex B has the highest binding affinity compared to the pentacyclic triterpenoids compound and thus are more likely to bind with NTCP. However, the ADME and toxicity analysis shows that myrcludex b has a low intestinal absorption and clearance rate with high chance to induce hepatotoxicity. On the other hand, Oleanane ursane, alpha-amyrin, beta-amyrin, lupane, and lupeol has a relatively high binding affinity with high to moderate intestinal absorption and clearance rate, and low risk of toxicity. However, further research are still needed to validate and optimize the compound potential as an NTCP inhibitor.

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4th Floor-i3L Library (BM thesis) BM 22-040

T202207057

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Detail Information

Series Title: -
Call Number: BM 22-040
Publisher: i3L, Jakarta : i3L, Jakarta., 2022
Collation: -
Language: English
ISBN/ISSN: -
Classification: NONE
Content Type: -
Media Type: -
Carrier Type: -
Edition: -
Subject(s): Molecular Docking
QSAR
Hepatitis B
Hepatitis D
NTCP
Myrcludex B
Pentacyclic tritrpenoid
ADME
Toxicity
Specific Detail Info: -
Statement of Responsibility: -

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