Investigation of the anti-aging properties of allicin from Allium sativum L bulb extracts by a reverse docking approach

Abstract

Purpose: To analyze the potential of Allium sativum bulb extract in curing premature aging using reverse docking method. Methods: Ligand samples were retrieved from a PubChem database, allicin CID 65036, epigallocatechin gallate CID 65064, and pedunculagin CID 442688. To improve reliability, protein targets were predicted using three web services (PharmMapper, SuperPred and Swiss Target Prediction). Molecular docking was conducted to predict the interaction between Allium sativum bioactive as ligands and leukocyte elastase as protein target using PyRx 0.8 software. To be sure of the drug potential of the bioactive, DruLiTo software was used for the evaluation. Visualization and interaction analysis were performed by PyMol and Ligplus software. Results: The results showed that allicin has the highest potential as a candidate for premature-aging treatment, as evidenced by the highest binding affinity (-8.7 kcal/mol) to leukocyte elatase compared with epigallocatechin (-7.2 kcal/mol) and pedunculagin (-7.8 kcal/mol). Allicin acted as a leukocyte elatase inhibitor, with its binding stability facilitated by hydrogen bonding and hydrophobic interactions. Conclusion: Allicin has a potential as a leukocyte elastase inhibitor based on its binding affinity and intermolecular interactions. Thus, allicin is a potential anti-aging drug candidate based on Lipinski’s rule.