Molecular Docking Studies of Scutellaria baicalensis Targeting HIV Co-Receptor CXCR4

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.

Scutellaria baicalensis, a plant of the genus Lamiaceae, and its root is the main part used in medicine. Pharmacological studies have shown that Scutellaria baicalensis has various activities such as anti-inflammatory, anti-viral, anti-bacterial, anti-tumor, antioxidant effects, etc. Objective: To investigate the anti-HIV activity of Scutellaria baicalensis against the HIV coreceptor CXCR4.

We conducted in-silico 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.

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).

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