Binding affinities and antiviral activities of Allicin and Glycyrrhizin against SARS-CoV-2: Molecular docking and in-vitro approaches | ||
| Microbes and Infectious Diseases | ||
| Articles in Press, Accepted Manuscript, Available Online from 16 June 2025 | ||
| Document Type: Original Article | ||
| DOI: 10.21608/mid.2025.385739.2804 | ||
| Authors | ||
| Mahmoud El-sayed1; Ahmed A. Hmed1; Mohamed G. Seadawy2; Mohamed E Elnosary* 1; Ehab E. Refaey1; Ahmed Ramadan Sofy1 | ||
| 1Botany and Microbiology Department, Faculty of Science, Al-Azhar University, 11884 Nasr City, Cairo, Egypt | ||
| 2Biodefense Center for Infectious and Emerging Diseases, Ministry of Defense, Cairo, Egypt | ||
| Abstract | ||
| Background: The COVID-19 pandemic, caused by SARS-CoV-2, continues to drive the search for novel antiviral agents. Natural compounds such as allicin and glycyrrhizin have attracted attention due to their reported antiviral activities. Methods: Molecular docking was used to assess the binding affinities of allicin and glycyrrhizin to key SARS-CoV-2 proteins, including Spike, RdRP, etc. Structural models were generated using Swiss-Model and validated via SAVES. Docking was performed using AutoDock Vina, and interactions were analyzed with PyMOL. Cytotoxicity and antiviral activity were evaluated in Vero E6 cells through MTT and plaque reduction assays. Results: Molecular docking analysis revealed that glycyrrhizin exhibited strong binding affinities with ΔG values of –7.3, –8.6, –6.3, –8.3, –8.9, –7.2, and –2.8 kcal/mol against the Spike, RdRP, E, Mpro, M, VP1, and NS1 proteins, respectively. In contrast, allicin showed lower binding affinities, with ΔG values of –3.2, –3.4, –2.9, –3.0, –4.0, –3.0, and –6.7 kcal/mol against the same targets. Despite its comparatively weaker binding, allicin also demonstrated potential antiviral activity. Cytotoxicity assays were conducted using a range of concentrations from 33.1 to 0.517 mg/mL for allicin, and from 12.48 to 0.097 mg/mL for the second compound. The results demonstrated that both compounds exhibited no cytotoxic effects on Vero E6 cells. In plaque reduction assays, allicin and glycyrrhizin showed moderate antiviral activity, with viral inhibition rates of up to 41% and 50%, respectively, at their highest concentrations. Conclusion: The study demonstrates that allicin and glycyrrhizin possess antiviral activity and may serve as promising candidates for SARS-CoV-2 therapy development. | ||
| Keywords | ||
| SARS-CoV-2; Allicin and Glycyrrhizin; Molecular Docking; Viral Inhibition; and Natural Compounds | ||
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