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
Highlights
The presence of free radicals can cause various diseases including premature aging [1]
The results of target selection showed that allicin interacted with leukocyte elastase
The 3D structure of leukocyte elastase was collected from the Protein Data Bank database (ID number 2Z7F) and visualized using PyMOL software (Figure 1)
Summary
The presence of free radicals can cause various diseases including premature aging [1]. There are several skincare cosmetics that can treat premature aging, but many of them can have adverse reactions including allergic contact dermatitis, irritant contact dermatitis, as well as phototoxic and photoallergic reactions [2,4]. Many people used garlic to prevent and treat several diseases [7,8]. Treatments using this herbal medicine need further verification to understand the mechanism of its activity. One useful bioinformatic-based method to reveal and understand the potential of A. sativum is the reverse docking method. This technique is popular for predicting the interaction between active compound and protein target
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