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Molecular Docking of Compounds in the Essential Oil of Ocimum gratissimum Leaf against PIM-1 Kinase of Escherichia coli
- Source :
- European Journal of Advanced Chemistry Research. 1
- Publication Year :
- 2020
- Publisher :
- European Open Science Publishing, 2020.
-
Abstract
- 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.
Details
- ISSN :
- 26844478
- Volume :
- 1
- Database :
- OpenAIRE
- Journal :
- European Journal of Advanced Chemistry Research
- Accession number :
- edsair.doi...........dd21f187ab32954945911bb2e62b4a9a