Garlic-Derived Phytochemical Candidates Predicted to Disrupt SARS-CoV-2 RBD-ACE2 Binding and Inhibit Viral Entry.

Garlic-Derived Phytochemical Candidates Predicted to Disrupt SARS-CoV-2 RBD-ACE2 Binding and Inhibit Viral Entry.

Publication date: Dec 01, 2025

The emergence of SARS-CoV-2 and its rapid global spread underscores the urgent need for novel therapeutic strategies. This study investigates the antiviral potential of Allium sativum (garlic) extracts against SARS-CoV-2, focusing on disruption of the spike protein’s receptor-binding domain (RBD) interaction with angiotensin-converting enzyme 2 (ACE2), a critical step in viral entry. Two garlic cultivars (Tigre and FermcEDn) were processed via oven-drying or freeze-drying, followed by maceration with CHCl/MeOH (1:1) and fractionation with liquid-liquid partition. ELISA immunoassays revealed that freeze-dried Tigre (TL) extracts had the highest inhibitory activity (42. 16% at 0. 1 ug/mL), with its aqueous fraction achieving 57. 26% inhibition at 0. 01 ug/mL. Chemical profiling via GC-MS found sulfur and other types of compounds. Molecular docking identified three garlic TL-derived aqueous fraction compounds with strong binding affinities (ΔG = -7. 5 to -6. 9 kcal/mol) to the RBD-ACE2 interface. Furthermore, ADME in silico analysis highlighted one of them (L17) as the main candidate, having high gastrointestinal absorption, blood-brain barrier permeability, and compliance with drug-likeness criteria. These findings underscore garlic-derived compounds as promising inhibitors of SARS-CoV-2 entry, calling for further preclinical validation. The study integrates experimental and computational approaches to advance natural product-based antiviral discovery, emphasizing the need for standardized formulations to address therapeutic variability across viral variants.

Concepts Keywords
Garlic ACE2 protein, human
Kcal Allium sativum
Maceration Angiotensin-Converting Enzyme 2
Oven Angiotensin-Converting Enzyme 2
Viral Antiviral Agents
Antiviral Agents
bioactive metabolite identification
computational drug discovery
COVID-19
COVID-19 Drug Treatment
drug-likeness
Garlic
Humans
Molecular Docking Simulation
pharmacokinetic profiling
Phytochemicals
Phytochemicals
Plant Extracts
Plant Extracts
Protein Binding
SARS-CoV-2
Spike Glycoprotein, Coronavirus
Spike Glycoprotein, Coronavirus
spike protein, SARS-CoV-2
Virus Internalization

Semantics

Type Source Name
disease MESH COVID-19

Original Article

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