Bioinformatics-based Study on the Effects of Green Tea EGCG in Skin Wound Healing

Introduction: Wound healing is a complex multifactorial process involving the interaction of inflammation, re-epithelialization, angiogenesis, granulation tissue formation, and collagen deposition. The presence of microorganisms is a major contributor to delayed wound healing. Therefore, the use of plants with antibacterial compounds in the wound site was considered in traditional medicine. Bacterial DNA gyrase has always been the target of antibacterial drugs due to its importance in the replication pathway of microorganisms. Epigallocatechin gallate (EGCG), the major polyphenolic compound is associated with various health benefits. The purpose of this study is to investigate the inhibitory effect of EGCG on bacterial DNA gyrase in order to facilitate and accelerate the healing of wounds.Methods: In our study, the three-dimensional structure and properties of epigallocatechin gallate were obtained from https://pubchem.ncbi.nlm.nih.gov/. Then ۳D structure of bacterial DNA gyrase was downloaded from https://www.rcsb.org, with pdb ID: ۱KZN. In addition, the Discovery Studio ۳.۵ Client application is used to prepare ۱KZN for the docking approach. Docking was done by Autodock Vina. Finally, the Results of docking were analyzed by Discovery Studio ۳.۵ Client.Results: According to the PubChem database, epigallocatechin gallate with ID: ۶۵۰۶۴, MF: C۲۲H۱۸O۱۱, MW: ۴۵۸.۴g/mol has antioxidant activity. After docking, based on LP (Ligand - Protein) analysis amino acids ILE۶۰, VAL۷۱, GLN۷۲, and VAL۴۴ of ۱KZN interacted with epigallocatechin gallate. The involved amino acids in the cocrystal-protein complex were ASP۷۳, ASN۴۶, ARG۷۶, and ARG۱۳۶.Conclusion: Nowadays, the use of herbal medicine has been emphasized due to less side effects. Epigallocatechin gallate (EGCG), is a herbal compound with many properties in medical science, which in this study was able to inhibit bacterial DNA gyrase