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2000
Volume 23, Issue 2
  • ISSN: 1570-162X
  • E-ISSN: 1873-4251

Abstract

Aims

The Human Immunodeficiency Virus (HIV) is a significant global health concern that affects millions of people worldwide. This virus targets the immune system, specifically CD4 cells, weakening the body’s ability to combat infections and diseases.

Background

, a plant of the genus Lamiaceae, and its root is the main part used in medicine. Pharmacological studies have shown that has various activities such as anti-inflammatory, anti-viral, anti-bacterial, anti-tumor, antioxidant effects, .

Objective

To investigate the anti-HIV activity of against the HIV coreceptor CXCR4.

Methods

We conducted studies using bioinformatics tools like SWISS ADME, ProTox-II, PyRx, and Biovia Discovery Studio. Ligand structures were retrieved from the PubChem database, and the crystal structure of the target protein CXCR4 Chemokine receptor (PDB ID: 3ODU) with a resolution of 2.50 Å was retrieved from the Protein data bank.

Results

From the results, we filtered out 19 compounds with the highest binding affinity compared to the native ligand (-7.9 kcal/mol), which ranges from -10.1 kcal/mol to -8.0 kcal/mol. For the 19 compounds, we conducted ADME and Toxicity studies. From the studies, Baicalin, Wogonoside, and Oroxylin A-7-O-Glucuronide possess binding affinity of -10.1 kcal/mol, -9.6 kcal/mol, and -9.2 kcal/mol, which is greater than the native ligand (-7.9 kcal/mol).

Conclusion

Thus, Baicalin may possess the most potential activity against HIV. Moreover, further and studies are needed to evaluate their biological potential, and this work may help scientists in their future studies.

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Molecular Docking Studies of Scutellaria baicalensis Targeting HIV Co-Receptor CXCR4
Cur. HIV Res. 23, 107 (2025); https://doi.org/10.2174/011570162X345178250316123743
/content/journals/chr/10.2174/011570162X345178250316123743
/content/journals/chr/10.2174/011570162X345178250316123743
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  • Article Type:     Research Article
Keyword(s): CD4 cells; coreceptor; CXCR4; flavonoids; HIV; Scutellaria baicalensis

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