A Molecular Docking Approach for a Polymer-Based Nanofiber System for Wound Healing Applications
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Abstract
Introduction: Wound healing is a dynamic biological process responsible for repairing tissue damage and maintaining physiological balance. Modern wound dressings increasingly focus on multifunctional nanofibrous systems that are capable of delivering therapeutic strategies for accelerating tissue regeneration. Incorporating bioactive molecules such as small metabolites, lipid mediators, and amino acids into these polymeric nanofibers has emerged as a promising strategy to enhance angiogenesis, cell proliferation, and matrix remodeling key determinants of efficient wound regeneration.
Objective: The present study aims to evaluate, through in silico molecular docking, the potential of various small metabolites, lipid mediators, and amino acid derivatives incorporated into polymeric nanofibers composed of polyvinyl alcohol (PVA), pectin, and sodium carboxymethyl cellulose (Na-CMC), crosslinked with fumaric acid.
Methods: Polymeric nanofibers prepared using distilled water were treated as binding “targets” for molecular docking. Selected ligands included small metabolites (lactic acid, uric acid, polyamines—putrescine, spermidine, spermine) Lipid mediators (PGE2, PGF2α, LTB4, LTC4, LPC, S1P) Amino acids/metabolites (arginine, glutamine, glycine). Docking simulations were performed using AutoDock Vina and AGFR to evaluate ligand–nanofiber interactions.
Results: Docking analysis indicated that polyamines and sphingosine-1-phosphate (S1P) demonstrated the most favorable binding affinities with the nanocomposite. Their strong interactions suggest enhanced potential for influencing angiogenesis, fibroblast proliferation, and matrix remodeling when delivered via nanofibers.
Conclusion: These computational findings provide a theoretical foundation for developing multifunctional nanofiber wound dressings that combine structural support with biochemical signaling and antimicrobial capabilities, facilitating more effective wound repair.