Article Sidebar
Keywords:
Article Details
Submission of a manuscript to this journal is a representation that the manuscript has not been published previously and is not under consideration for publication elsewhere.
All authors named in each manuscript would be required to sign a form (to be supplied by the Editor) so that they may retain their copyright in the article but to assign to us (the Publishers) and its licensees in perpetuity, in all forms, formats and media (whether known or created in the future) to (i) publish, reproduce, distribute, display and store the contribution, (ii) translate the contribution into other languages, create adaptations, reprints, include within collections and create summaries, extracts and/or abstracts of the contribution, (iii) create any other derivative works(s) based on the contribution, (iv) to exploit all subsidiary rights in the contribution, (v) the inclusion of electronic links from the contribution to third party material where-ever it may be located, and (vi) license any thrid party to do any or all of the above.
Main Article Content
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.
Keywords: Anti-aging, Allicin, Leukocyte elastase inhibitor, Protein target analysis, Binding affinity, Reverse docking
