Natural Products for Omicron BA.1, BA.1.1 and BA.2 Therapy: Application of Medicinal Plants for Drug Delivery: A DFT & QM/MM Simulation

Background: Omicron currently accounts for over 85% of the pandemic cases in the world. Recently, the results of researches have exhibited that Omicron sub-lineages and B lineage (BA).4 and BA.5, evaluated to BA.1, BA.1.1 and BA.2, deserted neutralization from sera of triple vaccinated particulars to a bigger extension. The purpose of this study is because the Omicron variant is the most recent variant of concern (VOC) to emerge and was recognized by the World Health Organization (WHO). The Omicron lineage is phylogenetically distinct from earlier variants. These variants of Omicron threaten many lives, particularly among the unvaccinated, due to its higher transmissibility, pathogenicity. This study helps to realize the essential concepts of the Omicron variant, including its history, genome, transmissibility, clinical manifestations, diagnosis, management, and the effectiveness of existing vaccines against this VOC. Asafoetida (Ferula asafoetida) is known to possess antifungal, anti-diabetic, anti-inflammatory, anti-mutagenic and antiviral activities particularly anti coronavirus. Several studies investigated the effects of F. Asafoetida extract on the contractile responses induced by acetylcholine, methacholine, histamine and potassium chloride (KCl) on different smooth muscles.Methods: The method of this work basically is based on molecular mechanics with quantum approach which is known as quantum mechanics/molecular mechanics (QM/MM) method. In addition, for calculating the interaction energies between ligands and enzymes in the Nano-carriers systems containing carbon nanotubes with functional nanostructures, we used docking simulation via using the Gaussian, HyperChem, Chemoffice, Charmm, Autodock, and Schrodinger packages. In this research, asafoetida (asafoetida is also known colloquially as "devil's dung" in English and similar names in most languages of the other countries) as a medicinal plant can be applied in treatment for Omicron sub-units BA.4 and BA.5 through adsorbing of its effective compound of ferulic acid on the surface of (m, m) armchair single-walled carbon nanotube. In addition, we simulated a drug delivery density functional theory (DFT) calculation (QM/MM methods).Results: In fact, the achieved results have represented that the feasibility of using (m, m) armchair single-walled carbon nanotube (SWCNT) (m = 6, 5) and ferulic acid are suitable in such drug delivery system due to physico-chemical properties of nuclear magnetic resonance (NMR), infrared (IR) and ultraviolet-visible (UV-VIS) spectroscopy.Conclusions: Asafoetida has attracted much attention for the clinical treatment of Omicron subvariants BA.4 and BA.5 through adsorption of its effective compound of ferulic acid on the surface of (6,6) armchair SWCNT which introduces an efficient drug delivery system though charge distribution, NMR and IR spectroscopy on the optimized structure. Moreover, the lowering gap energies ( increment E = ELUMO - EHOMO) has illustrated the charge transfer interactions taking place within ferulic acid.