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

Al Refaey, Mohamed Said; Kutkat, Omnia; Moatasim, Yassmin; Tolba, Nahla; Zaid, Anis; Elshorbagy, Ahmed; Nassar, Khloud; Elrashedy, Ahmed Abd Elkader; Elbadawy, Mohamed F.; Abouzid, Khaled; Fayed, Marwa; ElShaier, Yaseen

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

Document Type : Original Article

Authors

¹ Faculty of Pharmacy, University of Sadat City, Menoufia, Egypt.

² Center of Scientific Excellence for Influenza Viruses, National Research Centre (NRC), Giza 12622, Egypt

³ Department of Pharmaceutics, Faculty of Pharmacy, University of Sadat City, Menoufia 32897, Egypt

⁴ Department of Pathology, faculty of Veterinary Medicine, University of Sadat City, Egypt

⁵ Department of Pharmacognosy, Faculty of Pharmacy, University of Sadat City, Menoufia 32897, Egypt

⁶ Department of biochemistry, Faculty of Pharmacy, University of Sadat City, Menoufia 32897, Egypt

⁷ Natural and Microbial chemistry Department , National Research Center (NRC), Egypt

⁸ Microbiology and immunology Department, Faculty of Pharmacy, University of Sadat City, Menoufia 32897, Egypt

⁹ Pharmaceutical Chemistry Department, Faculty of Pharmacy, Ain Shams University, Abbassia 11566, Cairo, Egypt

¹⁰ Pharmaceutical and Organic Chemistry Department, Faculty of Pharmacy, University of Sadat City, Menoufia, Egypt.

10.21608/ejchem.2025.370688.11501

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.

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