Molecular docking and dynamic studies of bioactive compounds from Naravelia zeylanica (L.) DC against glycogen synthase kinase-3β protein

Abstract

Bioactive phytochemicals are a rich source of chemopreventive substances. The bioactive constituents of Naravelia zeylanica (L.) DC were extracted and isolated from the leaves, and two sterol compounds, taraxerol and β-sitosterol, were characterized spectroscopically. The compounds were screened for inhibition of glycogen synthase kinase-3β (GSK-3β) protein, a wound-healing biomarker, by molecular docking and dynamic studies. Taraxerol may be a potent inhibitor of GSK-3β because it exhibited minimum binding (−12.59kJmol−1) and docking (−11.25kJmol−1) energy. Molecular dynamics studies revealed that taraxerol had minimum potential energy with the target protein. Wound-healing was studied in experimental rats in vivo. Taraxerol was efficient, with a mean time of epithelialization of 18.28±1.17 days in the excision wound model. In the incision wound model, it had significant activity, with a skin-breaking strength of 562.36±7.60. The hydroxyproline content of granulation tissue was found to be 1455.93±0.60. Taraxerol was confirmed to have potent wound-healing activity in silico and in vivo.