| Introduction: The phytocompounds of curcumin, epicatechin-gallate, luteolin-7-glucoside, and zingerol extracted from Garlic, Turmeric/Curcuma, Green tea, Welsh onion/Leek, and Ginger, respectively, were studied in this paper. Therefore, the purpose of this research is evaluating the effective physicochemical properties of these herbal products to to fight against the SARS-CoV-2 infection. Materials and Methods: The properties of these phytocompounds including dipole moment, thermochemistry, chemical shielding tensors, charge density, electrostatic potential and electron donating and electron accepting through frontier orbitals have been computed due to density functional theory (DFT) and m062x/cc-pvdz pseudo=CEP method towards the drug delivery system. Results and Discussion: Thermochemical properties have evaluated the combined group contribution and atom connectivity index with uncertainties in the estimated property values. The minimum Gibbs free energy of --1014.602×103 and --990.992×103 kcal·mol-1 for luteolin-7-glucoside and epicatechin-gallate, respectively, has been calculated versus dipole moment, which can indicate the most stability of these structures as natural antiviral medications. In fact, it can be established how phytocompounds of allicin, curcumin, epicatechin-gallate, luteolin-7- glucoside, and zingerol extracted from Garlic, Turmeric/Curcuma, Green tea, Welsh onion/Leek, and Ginger, respectively, may act as the efficient antiviral of Coronavirus disease receptor. The NMR analysis has demonstrated the critical points of the principal components of medicinal plants for binding to the active site of TMH (Tyr160-Met-161-Hi162) COVID-19, while each active atom of O or N as the electronegative atoms for binding to the H remarks the maximal shift in all steps in the NMR spectrum. Moreover, UV--VIS spectra reported a positive induction of antioxidant compounds, such as polyphenols and flavonoids. Conclusions: Thus, these natural drugs may be either a new or safe treatment or even are employed as antiviral nutraceuticals in elevating immunity and producing endurance to virus infections. |
Fatemeh Mollaamin
