Treating omicron ba.4 & ba.5 via herbal antioxidant asafoetida: A dft study of carbon nanocarrier in drug delivery

• Autores: Fatemeh Mollaamin, Sara Shahriari, Majid Monajjemi
• Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 68, Nº. 1, 2023, págs. 5781-5786
• Idioma: inglés
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• Resumen

  • Currently, the results of researches have exhibited that Omicron sub-lineages BA.4 and BA.5, evaluated to BA.1 and BA.2, deserted neutralization from sera of triple vaccinated particulars to a bigger extension. Therefore, a novel wave of Omicron virus has appeared driven by BA.4 & BA.5 subvariants. Nanocarriers contain carbon atoms with functional nanostructures, which not only help the improved mechanical properties but also indicate the bioactivities for regulating cell status. In this research, asafoetida as a medicinal plant can be applied in treatment for Omicron subvariants BA.4 and BA.5 through adsorbing of its effective compound of ferulic acid on the surface of (6,6) armchair single-walled carbon nanotube as the drug delivery model due to direct electron transfer principle which has been studied by density functional theory (DFT) methods. On the other hand, it has been accomplished the B3LYP/6-311+G (d,p) level of theory to evaluate the aptitude of SWCNT for adsorbing effective compound in asafoetida medicinal plant through nuclear magnetic resonance and thermodynamic parameters. In fact, the achieved results have represented that the feasibility of using (6,6) armchair SWCNT and ferulic acid becomes the norm in drug delivery system which has been attained by quantum calculations due to physico-chemical properties of NMR, IR and UV-VIS spectroscopy. Besides, the energy gap analysis of HOMO-LUMO has illustrated the charge distribution in the frontier molecular orbitals of ferulic acid in asafoetida drug through adsorption on the surface of (6,6) armchair carbon nanotube (CNT).