In silico analysis of Typha domingensis Pers. phytocompounds against wound healing biomarkers and ascertaining through in vitro cell migration assay.

Typha domingensis Pers. is known for its medicinal properties. Although traditionally T. domingensis Pers. has been used for wound healing, yet scientific investigations reporting its ability to heal wounds are lacking. Phytochemical profiling of T. domingensis Pers. inflorescence crude extract was carried out by LC-MS analysis. Ten phytochemicals were selected for in silico analysis based on retention time, mass-to-charge ratio and resolution of mass spectrum. Molecular docking of all ten compounds was done against selected wound healing biomarkers viz., interleukin 6(IL-6), interleukin β (IL-β), insulin-like growth factor tyrosine kinase receptor (IGF-1R) and transformation growth factor β (TGF-β). Based on this, catechin, mesalazine and piperazine were subjected for in vitro cell migration assay (3T3 L1 mouse fibroblast cell line) to assess their wound healing potentials. Molecular docking revealed that mesalazine, catechin, and piperazine have potential ligands based on lowest docking energy (ranging from - 4.1587 to - 0.972), Glide E score (ranging from - 26.929 to - 57.882), Glide G score (ranging from - 4.16 to - 7.972) and numbers of hydrogen bonds compared to other compounds studied. The migration assay revealed that, compared to control (52.5%), T. domingensis Pers. inflorescence crude extract showed maximum wound healing potential (80%) followed by Catechin (66.8%) Mesalazine (58.3%) and Piperazine (51.2%). The combined in silico and in vitro approach opens new dimension for designing innovative therapeutics to manage different types of wounds. © King Abdulaziz City for Science and Technology 2022.