LAPSE:2020.0279
Published Article
LAPSE:2020.0279
Mass Spectral Fragmentation of Pelargonium graveolens Essential Oil Using GC−MS Semi-Empirical Calculations and Biological Potential
Mamoun S. M. Abd El-Kareem, Mohamed A. Rabbih, Hosam O. Elansary, Fahed A. Al-Mana
March 12, 2020
The volatile constituents of the essential oil of local Pelargonium graveolens growing in Egypt was investigated by gas chromatography−mass spectrometry (GC−MS), and the main constituents were citronellol (27.67%), cis-Menthone (10.23%), linalool (10.05%), eudesmol (9.40%), geraniol formate 6.87%, and rose oxide (5.77%), which represent the major components in the obtained GC total ion chromatogram. The structural determination of the main constitutes based on their electron ionization mass spectra have been investigated. The MS of these compounds are absolutely identical in mass values of peaks of fragment ions, where their relative intensities have minor differences. In the spectra of all studied compounds, the observed characteristic ions were [M-H2O]+ and [M-CH3]+. The latter has a structure with m/z 69, 83. Different quantum parameters were obtained using Modified Neglect of Diatomic Overlap (MNDO) semi-empirical method as total energy, binding energy, heat of formations, ionization energy, the energy of highest occupied molecular orbital (HOMO), the energy of the lowest unoccupied molecular orbital (LUMO), energy gap Δ, and dipole moment. The antibacterial and antifungal activities of P. graveolens essential oil and identified compounds were tested against wide collection of organisms. The individual identified compounds in the essential oil—citronellol, cis-Menthone, and linalool (except eudesmol)—showed comparable activity to antibiotics. The most active isolated compound was the citronellol and the lowest MIC was found against E. coli. The essential oil showed high antifungal effects and this activity was attributed to cis-Menthone, eudesmol, and citronellol (excluding linalool). cis-Menthone was the most active compound against selected fungi followed by the eudesmol The study recommends local P. graveolens and identified active compounds for further applications in the pharmaceutical industries.
Keywords
antibacterial, antifungal, essential oils, gas chromatography-mass spectrometry, Pelargonium graveolens, semi-empirical calculations
Subject
Suggested Citation
S. M. Abd El-Kareem M, A. Rabbih M, Elansary HO, A. Al-Mana F. Mass Spectral Fragmentation of Pelargonium graveolens Essential Oil Using GC−MS Semi-Empirical Calculations and Biological Potential. (2020). LAPSE:2020.0279
Author Affiliations
S. M. Abd El-Kareem M: Molecular and Atomic Physics Unit, Experimental Nuclear Physics Dept, Nuclear Research Centre, Egyptian Atomic Energy Authority, Cairo 13759, Egypt [ORCID]
A. Rabbih M: Molecular and Atomic Physics Unit, Experimental Nuclear Physics Dept, Nuclear Research Centre, Egyptian Atomic Energy Authority, Cairo 13759, Egypt
Elansary HO: Plant Production Department, College of Food and Agricultural Sciences, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia; Floriculture, Ornamental Horticulture, and Garden Design Department, Faculty of Agriculture (El-Shatby), Alexandria Un [ORCID]
A. Al-Mana F: Plant Production Department, College of Food and Agricultural Sciences, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
Journal Name
Processes
Volume
8
Issue
2
Article Number
E128
Year
2020
Publication Date
2020-01-21
Published Version
ISSN
2227-9717
Version Comments
Original Submission
Other Meta
PII: pr8020128, Publication Type: Journal Article
Record Map
Published Article

LAPSE:2020.0279
This Record
External Link

doi:10.3390/pr8020128
Publisher Version
Download
Files
[Download 1v1.pdf] (2.9 MB)
Mar 12, 2020
Main Article
License
CC BY 4.0
Meta
Record Statistics
Record Views
309
Version History
[v1] (Original Submission)
Mar 12, 2020
 
Verified by curator on
Mar 12, 2020
This Version Number
v1
Citations
Most Recent
This Version
URL Here
https://psecommunity.org/LAPSE:2020.0279
 
Original Submitter
Calvin Tsay
Links to Related Works
Directly Related to This Work
Publisher Version