Eucalyptus Oils Phytochemical Composition in Correlation with Their Newly Explored Anti-SARS-CoV-2 Potential: in Vitro and in Silico Approaches.

Autor: El-Shiekh RA; Department of Pharmacognosy, Faculty of Pharmacy, Cairo University, Cairo, 11562, Egypt., Okba MM; Department of Pharmacognosy, Faculty of Pharmacy, Cairo University, Cairo, 11562, Egypt. mona.morad@pharma.cu.edu.eg., Mandour AA; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Future University in Egypt (FUE), Cairo, 11835, Egypt., Kutkat O; Center of Scientific Excellence for Influenza Viruses, National Research Centre, Giza, 12622, Egypt.; Department of Microbiology and Immunology, Faculty of Pharmacy, Ahram Canadian University, Giza, Egypt., Elshimy R; Department of Microbiology and Immunology, Egyptian Drug Authority, Cairo, Egypt.; Department of Microbiology and Immunology, Faculty of Pharmacy, Ahram Canadian University, Giza, Egypt., Nagaty HA; School of Information Technology and Computer Science, Nile University, Giza, Egypt., Ashour RM; Department of Pharmacognosy, Faculty of Pharmacy, Cairo University, Cairo, 11562, Egypt.
Jazyk: angličtina
Zdroj: Plant foods for human nutrition (Dordrecht, Netherlands) [Plant Foods Hum Nutr] 2024 Jun; Vol. 79 (2), pp. 410-416. Date of Electronic Publication: 2024 Mar 16.
DOI: 10.1007/s11130-024-01159-w
Abstrakt: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the latest arisen contagious respiratory pathogen related to the global outbreak of atypical pneumonia pandemic (COVID-19). The essential oils (EOs) of Eucalyptus camaldulensis, E. ficifolia F. Muell., E. citriodora Hook, E. globulus Labill, E. sideroxylon Cunn. ex Woolls, and E. torquata Luehm. were investigated for its antiviral activity against SARS-CoV-2. The EOs phytochemical composition was determined using GC/MS analysis. Correlation with the explored antiviral activity was also studied using multi-variate data analysis and Pearson's correlation. The antiviral MTT and cytopathic effect inhibition assays revealed very potent and promising anti SARS-CoV-2 potential for E. citriodora EO (IC 50  = 0.00019 µg/mL and SI = 26.27). The multivariate analysis revealed α-pinene, α-terpinyl acetate, globulol, γ -terpinene, and pinocarvone were the main biomarkers for E. citriodora oil. Pearson's correlation revealed that globulol is the top positively correlated compound in E. citriodora oil to its newly explored potent anti SARS-CoV-2 potential. A molecular simulation was performed on globulol via docking in the main active sites of both SARS-CoV-2 viral main protease (Mpro) and spike protein (S). In silico predictive ADMET study was also developed to investigate the pharmacokinetic profile and predict globulol toxicity. The obtained in silico, in vitro and Pearson's correlation results were aligned showing promising SARS-CoV-2 inhibitory activity of E. citriodora and globulol. This study is a first record for E. citriodora EO as a novel lead exhibiting potent in vitro, and in silico anti SARS-CoV-2 potential and suggesting its component globulol as a promising candidate for further extensive in silico, in vitro and in vivo anti-COVID studies.
(© 2024. The Author(s).)
Databáze: MEDLINE
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