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

The Clitoria ternatea (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.