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Deciphering molecular properties and docking studies of hepatitis C and non-hepatitis C antiviral inhibitors - A
Arthi Venkatesan1, J Febin Prabhu Dass1
1Department of Integrative Biology, School of Bio Sciences and Technology, VIT University, Vellore 632014, Tamil Nadu, India.
Background:
Hepatitis C is an infectious liver disease with high mortality rate which is caused by Hepatitis C virus. Several treatment methods have been applied to combat this deadly virus including interferons, vaccine and direct acting antivirals (DAAs). However, the later shows promising effects in HCV treatment with lower adverse effect. Specifically, the DAAs target the non-structural proteins (NS3 and NS5B).
Purpose:
The objective of the present study is to hypothesize an alternative antiviral inhibitor for HCV from the available other antivirals.
Methods:
Computation of 2D molecular descriptors for the selected antiviral inhibitors followed by clustering the descriptor features. The closely clustered compounds were subjected to the interaction studies against the HCV target protein to validate the cluster result.
Results And Discussion:
The clustering result showed that indinavir (HIV inhibitor) and AT130 (HBV inhibitor) molecule are close to the HCV inhibitor. The indinavir complexed with NS3 protein shows -5.33kcal/mol and AT-130 complexed with NS5B protein possess the binding energy of -8.87kcal/mol. The docking interaction study indicated a better binding affinity than other viral inhibitors.
Conclusion:
From the descriptor based feature similarity analysis and the interaction study, it can be concluded that indinavir and AT-130 could be a potential alternative agent for HCV treatment.
Insights
This study explored alternative treatments for Hepatitis C virus (HCV). Indinavir (HIV inhibitor) and AT130 (HBV inhibitor) showed potential as new antiviral agents against HCV, demonstrating favorable binding affinities.
Area of Science:
- Virology
- Medicinal Chemistry
- Computational Biology
Background:
- Hepatitis C virus (HCV) infection is a significant global health concern with high mortality.
- Current treatments like direct-acting antivirals (DAAs) target HCV non-structural proteins (NS3, NS5B) but exploring alternatives is crucial.
- DAAs offer improved efficacy and reduced side effects compared to older therapies.
Purpose of the Study:
- To identify potential alternative antiviral inhibitors for Hepatitis C virus (HCV) from existing antiviral drug classes.
- To hypothesize novel therapeutic agents for HCV by analyzing molecular similarities with known inhibitors.
Main Methods:
- Computed 2D molecular descriptors for selected antiviral inhibitors.
- Clustered descriptor features to group similar compounds.
- Performed molecular docking studies against HCV target proteins (NS3 and NS5B) to validate clustering and assess binding affinity.
Main Results:
- Indinavir (HIV inhibitor) and AT130 (HBV inhibitor) were identified as structurally similar to HCV inhibitors.
- Indinavir exhibited a binding energy of -5.33 kcal/mol with the NS3 protein.
- AT130 demonstrated a binding energy of -8.87 kcal/mol with the NS5B protein, indicating strong binding affinity.
Conclusions:
- Indinavir and AT130 show promise as potential alternative therapeutic agents for Hepatitis C treatment.
- Feature similarity analysis and molecular docking support the repurposing of these antivirals for HCV.
- Further investigation into indinavir and AT130 could lead to novel HCV treatment strategies.
