Unveiling Calotropis procera's promising wound healing secrets by QSAR, molecular docking, DFT and ADMET profiling

This research work comprises the computational analysis of natural compounds from Calotropis procera analyzed on the basis of their wound healing properties. 3D Quantitative structure activity relationship (QSAR) models were generated with statistical validation which was followed by leading compound candidates. This analytical technique was carried out for the evaluation of active compounds by correlation of structural parameters. Previously isolated natural compounds were selected on the basis of their in-vivo and in-vitro studies. After 3D-QSAR analysis, molecular docking procedure was performed on the active compounds against wound healing proteins (PDB: 6SMA, 5A8Y) and their binding scores were analyzed for the evaluation of binding interaction of Protein-Ligand complexes. Comparative analysis was also carried out by comparing the docking results of natural compounds and FDA approved antibiotics Cephalexin, Dicloxacillin, and Levofloxacin. After docking, Re-docking was also performed as an additional cross analysis technique for validation of the docking results. DFT study was carried out to reveal molecular activity by evaluation of quantum molecular properties. Hence, results revealed that Stigmasterol (12) is hit compound with better results than standard drugs Cephalexin and Levofloxacin. These derived results in this study provide significant information for wound healer drug-designing by using Stigmtasterol as natural compound having better wound healing property. The analysis suggested that the proposed hit compound exhibits the potential drug attribute, which indicates the suitability for future investigation to help treat the serious wounds or injuries.