Density functional theory study, extraction and characterization of lemon grass oil (Cymbopogon citratus) as antimalaria repellant

Abstract

Malaria is a life threatening disease, it is caused by female Anopheles Mosquitoes and it is a problem in several areas of the world especially Africa. Control of mosquitoes is something of utmost importance in the present day with rising number of mosquito borne illnesses. Thus, specialty products like mosquito repellent used to combat mosquitoes are required.The main objective of the work was to extract, characterize and take theoretical study of the active ingredient in Cymbopogon citratus leave and to formulate a mosquito repellent cream naturally obtained from medicinal plants.. The formulation of cream have smooth texture with a pH 7.20 which is non-irritant and suitable for the skin. The efficacy of the extract of Lemon grass (Cymbopogon citratus) was investigated on mosquito in this research using different concentrations of the oil extract. The cream with the highest concentration of the active ingredient extracted was found to be most effective in repelling mosquitoes.The oil samples extracted were analyzed to evaluate its quality by determined its chemical constituents through GC-MS. The main components detected in the Lemongrass (Cymbopogon citratus) essential oil were Citral, β-mycrene and β-Thujene. And Fourier transform infrared spectroscopy (FTIR) analysis (functional group determination) were also performed for the samples. Computational techniques using DFT at the B3LYP/6-31G* basis level was used to compare their reactivity and stability based on some theoretically calculated parameters. Quantum chemical calculations reveal total energy, dipole moment,large energy gap between the LUMO and HOMO of the constituent lemon grass oil indicating a theoretically significant interaction.It was proved that lemongrass oil cream provide good resistance against mosquito bites and also concluded that this process is one of eco-friendly.

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“…The FTIR spectra of lemongrass oil having strong characteristic peaks at 3400–3500 cm −1 show the presence of OH and peaks at 2918, 2851, and the peak at 1385 cm −1 shows the methyl bands; the peak at 1461 cm −1 shows the C–H stretching, and a peak at 1680 cm −1 shows the vibrations of unsaturated conjugated C=O group present in the oil, confirming the presence of conjugated double bonds in the oil indicates the aldehyde group. The main component of the lemongrass EO is citral [ 37 ]. In the spectrum of the oil of lemongrass, some functional groups were observed at 2918 cm −1 , a predominant asymmetric stretching of -CH 3 is observed corresponding to an alkyl saturated aliphatic group and at 2851 cm −1 , and symmetric stretching of -CH 2 was observed.…”