Molecular Docking of Compounds in the Essential Oil of Ocimum gratissimum Leaf against PIM-1 Kinase of Escherichia coli

The activity of the phytochemical compounds in the essential oil of Ocimum gratissimum against PIM-1 kinase of Escherichia coli was studied using computer simulation. The essential oil was extracted by hydrodistillation, and the components identified using a gas chromatography-flame ionization detector (GC-FID) instrument. The quantity of the compounds in the essential oil was in the order isobornyl acetate (64.3 %) > Octamethylhexadecan-1-ol (12.2 %) > nonadecanal (11.5 %) > decanal (8.7 %) > undecanal (2.8 %) > α-selinene (0.5 %) > drimenin (< 0.1 %). The results from the in silico studies showed that α-selinene had good binding affinity on the PIM-1 kinase target and therefore, could be a promising drug candidate for prostate cancer.