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



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Submitted Oct 29, 2020
Published Nov 21, 2020
10.24018/ejchem.2020.1.6.26

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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.

Keywords: α-selinene, Essential oil, Hydrodistillation, PIM-1 kinase, Prostate cancer

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