Computational Screening of Phytocompounds Isolated from Clitoria ternatea Targeting the Inflammatory Pathway: Isoquercetin Identified as an IκB Kinase β Inhibitor for Accelerated Wound Healing

(CT) flower is a valuable source of bioactive compounds with diverse pharmacological applications. However, its wound-healing properties have not been extensively studied. In the present work, trilinolein, β-sitosterol, palmitic acid, and isoquercetin (ISQ) were isolated from CT flowers and characterized using FTIR, NMR, and mass spectroscopies. These compounds were virtually screened against key inflammatory proteins. Among the inflammatory proteins studied, the IKK-β (IκB kinase beta) complex showed the highest binding affinity with ISQ (-10.1 kcal/mol) and was therefore further analyzed using molecular dynamics simulation. Furthermore, commercial ISQ exhibits 83% DPPH free radical scavenging ability at 10 μg/mL, surpassing the standard and antibacterial activity against a range of bacterial strains and also exhibiting hemocompatibility and cytocompatibility in a dose-dependent manner. These vital bioactivities suggest that ISQ is a promising compound to reduce the inflammation phase by downregulating the IKK-β complex, thereby accelerating wound healing applications.