Biological Activities of Essential Oil of Vitex altissima Leaves and Inhibition Potential towards Phosphoinositide-3 Kinase (PI3K) Enzyme by Molecular Docking

This study aims to employ molecular docking to verify the efficacy of a few bioactive compounds of pharmacological significance extracted from Vitex altissima. GC/MS and GC/FID were used for chemical profiling. An in vitro study for anticancer potential done using MTT assay with DLD-1 cancer cell line and L929 normal cell line. All the bioactive compounds were docked against phosphoinositide-3 kinase (PI3K) using AutoDock 4.2.6 software. The identified 22 compounds (89.91%) with allo-aromadendrene (29.82%), E-phytol (16.08%) α-humulene (14.04%), β-caryophyllene (4.18%), α-santalol (3.64%) and spanthulenol (2.23%) as the dominant sesquiterpenoid compounds. The study indicates effective anticancer and antioxidant potential with the oil. Apoptosis evaluation revealed that the cells experience necrosis after treatment with Vitex altissima leaf oil. The deregulation of enzyme PI3K is liable for various types of cancers. The ADMET properties of respective compounds reveal their pharmacokinetic properties. All compounds subjected to docking satisfied Lipinski’s rule of five, indicating the scope for their use as oral drugs.