In Silico Evaluation of Quercetin and Gallic Acid from Saraca Asoca as Potential Therapeutic Compounds for Wound Healing and Inflammation

This study discusses the possibility of quercetin and gallic acid, which are isolates of Saraca Asoca , being applied to the wound healing process. Three molecular docking simulations on the following key targets with these compounds were conducted: vascular endothelial growth factor receptor 2 (VEGFR2) and cyclooxygenase-2 (COX-2). Quercetin exhibited exceptional binding affinity at the active site of VEGFR2, with a docking energy value of -9.3 kcal/mol and two hydrogen bonds with Cys919 and Glu917 besides more polar interactions at the catechol ring. Gallic acid was also strongly bound, the docking energy value being − 6.0 kcal/mol, with three hydrogen bonds with Cys919 and Glu917. For COX-2, quercetin filled the active pocket with − 7.4 kcal/mol of docking energy, establishing five hydrogen bonds with such important residues as Lys83 and Tyr115. A docking energy of -6.5 kcal/mol was produced by gallic acid through three significant hydrogen bonds with Thr206, His207, and Tyr385. These results explain the promising possibility of quercetin and gallic acid as pharmaceuticals in the acceleration of wound healing through the possibility of interaction with VEGFR2 and COX-2. This study is, therefore, crucial evidence of the bioactive substances of Saraca Asoca and raises more possibilities that would be continued with additional experiments for further review of its mechanism of action.