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Inhibitors of Virion Maturation and Assembly

Inhibitors of Virion Maturation and Assembly

As part of their replication cycle, certain viruses synthesize long precursor proteins called polyproteins within infected host cells. In human immunodeficiency virus (HIV), two major polyproteins are produced: Gag and Gag-Pol. The Gag polyprotein supplies the structural components of the virus, while Gag-Pol includes essential viral enzymes such as reverse transcriptase, integrase, and protease. After synthesis, these polyproteins move to the host cell membrane, where they assemble into an...

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Updated: Jun 19, 2026

Rapid Screening of HIV Reverse Transcriptase and Integrase Inhibitors

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Published on: April 9, 2014

An Integrated Computational Approach to Identify Potent HIV-1 Protease Inhibitors from Marine Sources.

Mebarka Ouassaf¹, Lotfi Bourougaa¹, Harun M Patel²

¹Group of Computational and Medicinal Chemistry, LMCE Laboratory, University of Biskra, Biskra 07000, Algeria.

Combinatorial Chemistry & High Throughput Screening

|May 20, 2025

Summary

Marine-derived compounds show promise as protease inhibitors for immunogenicity-targeted therapies. Four high-affinity compounds were identified, demonstrating favorable drug-likeness and stability for potential drug development.

Keywords:

HIV-1 PR density functional theory molecular docking molecular dynamics.pharmacophore

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Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

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Published on: May 9, 2025

Area of Science:

Marine natural products chemistry
Computational drug discovery
Biochemistry

Background:

Protease inhibitors are crucial for targeted therapies, particularly in immunogenicity.
Marine environments are a rich source of novel bioactive compounds.

Purpose of the Study:

To identify marine-derived protease inhibitors.
To explore their potential in immunogenicity-targeted therapies and drug development.

Main Methods:

Pharmacophore modeling and virtual screening of 18,547 marine compounds.
Docking analyses, ROC validation, ADME/toxicity profiling, and PASS prediction.
Density Functional Theory (DFT) and molecular dynamics simulations for stability assessment.

Main Results:

Four high-affinity marine compounds (Echoside C, Anguibactin, Hansforester K, Polyandocarpamide A) were identified with binding scores exceeding the reference.
Compounds exhibited favorable drug-likeness and toxicity profiles.
Computational analyses confirmed stable binding to the protease active site.

Conclusions:

Marine-derived compounds identified show significant potential as effective protease inhibitors.
These compounds offer new avenues for immunotherapy and drug development.
Further research is warranted to explore their therapeutic applications.