Revealing the Antiviral Activity of Certain Volatile Oils Against Respiratory RNA And DNA Viruses Supported by Molecular Dynamics Analysis
Al Refaey, M., Kutkat, O., Moatasim, Y., Tolba, N., Zaid, A., Elshorbagy, A., Nassar, K., elrashedy, A., elbadawy, M., Abouzid, K., Fayed, M., ElShaier, Y. (2025). Revealing the Antiviral Activity of Certain Volatile Oils Against Respiratory RNA And DNA Viruses Supported by Molecular Dynamics Analysis. EKB Journal Management System, 68(12), 641-669. doi: 10.21608/ejchem.2025.370688.11501
Mohamed Said Al Refaey; Omnia Kutkat; Yassmin Moatasim; Nahla Tolba; Anis Zaid; Ahmed Elshorbagy; Khloud Nassar; ahmed abd elkader elrashedy; Mohamed F. elbadawy; Khaled Abouzid; Marwa Fayed; Yaseen ElShaier. "Revealing the Antiviral Activity of Certain Volatile Oils Against Respiratory RNA And DNA Viruses Supported by Molecular Dynamics Analysis". EKB Journal Management System, 68, 12, 2025, 641-669. doi: 10.21608/ejchem.2025.370688.11501
Al Refaey, M., Kutkat, O., Moatasim, Y., Tolba, N., Zaid, A., Elshorbagy, A., Nassar, K., elrashedy, A., elbadawy, M., Abouzid, K., Fayed, M., ElShaier, Y. (2025). 'Revealing the Antiviral Activity of Certain Volatile Oils Against Respiratory RNA And DNA Viruses Supported by Molecular Dynamics Analysis', EKB Journal Management System, 68(12), pp. 641-669. doi: 10.21608/ejchem.2025.370688.11501
Al Refaey, M., Kutkat, O., Moatasim, Y., Tolba, N., Zaid, A., Elshorbagy, A., Nassar, K., elrashedy, A., elbadawy, M., Abouzid, K., Fayed, M., ElShaier, Y. Revealing the Antiviral Activity of Certain Volatile Oils Against Respiratory RNA And DNA Viruses Supported by Molecular Dynamics Analysis. EKB Journal Management System, 2025; 68(12): 641-669. doi: 10.21608/ejchem.2025.370688.11501

Revealing the Antiviral Activity of Certain Volatile Oils Against Respiratory RNA And DNA Viruses Supported by Molecular Dynamics Analysis

Egyptian Journal of Chemistry
Volume 68, Issue 12, December 2025, Page 641-669  XML PDF (11.83 MB)
Document Type: Original Article
DOI: 10.21608/ejchem.2025.370688.11501
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Authors
Mohamed Said Al Refaey email orcid 1; Omnia Kutkat2; Yassmin Moatasim2; Nahla Tolba3; Anis Zaid4; Ahmed Elshorbagy5; Khloud Nassar6; ahmed abd elkader elrashedyorcid 7; Mohamed F. elbadawyorcid 8; Khaled Abouzidorcid 9; Marwa Fayedorcid 5; Yaseen ElShaierorcid 10
1Faculty of Pharmacy, University of Sadat City, Menoufia, Egypt.
2Center of Scientific Excellence for Influenza Viruses, National Research Centre (NRC), Giza 12622, Egypt
3Department of Pharmaceutics, Faculty of Pharmacy, University of Sadat City, Menoufia 32897, Egypt
4Department of Pathology, faculty of Veterinary Medicine, University of Sadat City, Egypt
5Department of Pharmacognosy, Faculty of Pharmacy, University of Sadat City, Menoufia 32897, Egypt
6Department of biochemistry, Faculty of Pharmacy, University of Sadat City, Menoufia 32897, Egypt
7Natural and Microbial chemistry Department , National Research Center (NRC), Egypt
8Microbiology and immunology Department, Faculty of Pharmacy, University of Sadat City, Menoufia 32897, Egypt
9Pharmaceutical Chemistry Department, Faculty of Pharmacy, Ain Shams University, Abbassia 11566, Cairo, Egypt
10Pharmaceutical and Organic Chemistry Department, Faculty of Pharmacy, University of Sadat City, Menoufia, Egypt.
Abstract
An important obstacle to antiviral therapy is the emergence of drug-resistant virus strains. So, it is vital to find new alternatives with robust activity and great safety. In this study, eight volatile oils (VOs) were evaluated for their cytotoxic and antiviral activity against respiratory RNA (H1N1, H5N1, SARS-CoV-2) and DNA (HSV) viruses. The results revealed that Coriandrum sativum and Pimpinella anisum VOs had antiviral activity against avian influenza A (H5N1) virus (IC50s of 8.11, 13.71 µg/mL, respectively) and influenza A (H1N1) virus (IC50s of 7.11, 1.67 µg/mL, respectively). Also, P. anisum VO exhibited noticeable antiviral activity against herpes simplex virus (HSV) with IC5018.28 µg/mL, while Rosmarinus officinalis and P. anisum VOs were effective against severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) with IC50s of 3.078 and 4.66 µg/mL, respectively. The study investigated the proposed mechanism of the effective VOs (P. anisum, C. sativum, and R. officinalis) against SARS-CoV-2 molecular targets: papain-like protease (PLpro), angiotensin-converting enzyme 2 (ACE2), and spike protein. The major identified compounds in the potent VOs were docked to PLpro, ACE2, and spike protein to reveal their mechanism of action on the enzymatic level. The molecular docking study revealed that anethole; a major component of P. anisum, exhibited a strong binding affinity towards SARS-CoV-2 PLpro and showed a unique binding mode against the SARS-CoV-2 spike protein compared to other major VO components. Molecular dynamic simulation revealed that anethole selectively targets the catalytic active site of the SARS-CoV-2 spike receptor, the CoV spike (S) glycoprotein receptor, and the SARS-CoV-2 papain-like protease. This is the first report examining these VOs' antiviral efficacy against certain respiratory RNA and DNA viruses. It also explains the possible mechanistic study of the most active VOs on SARS-CoV-2.
Keywords
Anethole; Anise; Molecular dynamic; Molnuiravir; Rosemary; SARS-CoV-2
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