Docking-Based Evidence for the Potential of ImmunoDefender: A Novel Formulated Essential Oil Blend Incorporating Synergistic Antiviral Bioactive Compounds as Promising Mpro Inhibitors against SARS-CoV-2

by Selleckchem | Oct 09 2023

Essential oils (Eos) have demonstrated antiviral activity, but their toxicity can hinder their use as therapeutic agents. Recently, some essential oil components have been used within safe levels of acceptable daily intake limits without causing toxicity. The "ImmunoDefender," a novel antiviral compound made from a well-known mixture of essential oils, is considered highly effective in treating SARS-CoV-2 infections. The components and doses were chosen based on existing information about their structure and toxicity. Blocking the main protease (Mpro) of SARS-CoV-2 with high affinity and capacity is critical for inhibiting the virus's pathogenesis and transmission. In silico studies were conducted to examine the molecular interactions between the main essential oil components in "ImmunoDefender" and SARS-CoV-2 Mpro. The screening results showed that six key components of ImmunoDefender formed stable complexes with Mpro via its active catalytic site with binding energies ranging from -8.75 to -10.30 kcal/mol, respectively for Cinnamtannin B1, Cinnamtannin B2, Pavetannin C1, Syzyginin B, Procyanidin C1, and Tenuifolin. Furthermore, three essential oil bioactive inhibitors, Cinnamtannin B1, Cinnamtannin B2, and Pavetannin C, had significant ability to bind to the allosteric site of the main protease with binding energies of -11.12, -10.74, and -10.79 kcal/mol; these results suggest that these essential oil bioactive compounds may play a role in preventing the attachment of the translated polyprotein to Mpro, inhibiting the virus's pathogenesis and transmission. These components also had drug-like characteristics similar to approved and effective drugs, suggesting that further pre-clinical and clinical studies are needed to confirm the generated in silico outcomes.

Comments:

The passage you provided describes a study where in silico (computer-based) experiments were conducted to examine the molecular interactions between certain components of a novel antiviral compound called "ImmunoDefender," which is made from a mixture of essential oils, and the main protease (Mpro) of the SARS-CoV-2 virus. The main protease plays a crucial role in the virus's pathogenesis and transmission.

The screening results of the study indicated that six key components of ImmunoDefender formed stable complexes with the active catalytic site of the SARS-CoV-2 Mpro. These components, namely Cinnamtannin B1, Cinnamtannin B2, Pavetannin C1, Syzyginin B, Procyanidin C1, and Tenuifolin, showed binding energies ranging from -8.75 to -10.30 kcal/mol, indicating a strong affinity for the Mpro enzyme.

Additionally, three essential oil bioactive inhibitors, specifically Cinnamtannin B1, Cinnamtannin B2, and Pavetannin C, were found to have the ability to bind to the allosteric site of the main protease. The binding energies for these inhibitors were -11.12, -10.74, and -10.79 kcal/mol, respectively. This suggests that these components may prevent the attachment of the translated polyprotein to Mpro, thereby inhibiting the virus's pathogenesis and transmission.

The study also mentioned that these components exhibited drug-like characteristics similar to approved and effective drugs, indicating their potential as therapeutic agents. However, it's important to note that these findings are based on computational models and in silico experiments. Further pre-clinical and clinical studies would be necessary to confirm the efficacy and safety of ImmunoDefender and its essential oil components as antiviral treatments for SARS-CoV-2 infections.