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

ABSTRACT: 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

SUBMITTER: Rashid M 

PROVIDER: S-EPMC12215513 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature