Physicochemical Characterization of Antiviral Phytochemicals of Artemisia annua Plant as Therapeutic Potential against Coronavirus Disease: In Silico–Drug Delivery by Density Functional Theory Benchmark

Abstract

Background: By increasing Coronavirus disease pandemic, Artemisia annua and its phytocomponents with their biological activities containing anti-inflammatory, antibacterial and antioxidant have been investigated as the antivirus. The purpose of this research article is to measure physical and physicochemical properties of Artemisia annua and its component derivatives to approve the effectiveness of these compounds for fighting against the severe acute respiratory syndrome coronavirus 2 infection using carbon nanotube as nanocarrier through drug delivery method. Methods: The physical and physicochemical properties of dipole moment, thermochemistry of infrared spectroscopy, chemical shielding tensors of nuclear magnetic resonance, charge density, electrostatic potential and electron donating and electron accepting through frontier orbitals have been evaluated using density functional theory and m062x/cc-pvdz pseudo=Circular Error Probable (CEP) level toward drug delivery system. Results: The properties of monoterpenes and sesquiterpenes of Artemisia annua have been evaluated with the molecular weight of the principal phytochemicals and their tension for electron adsorption. The minimum Gibbs free energy consisting of –594.751 × 10⁴, –500.891 × 10⁴, and –455.161 × 10⁴ (kcal·mol^-1) for artemisinin, arteannuin B and artemisinic acid, respectively, versus dipole moment for three sesquiterpenes of Artemisia annua which can indicate the most stability of these structures as natural antiviral medications. In fact, the role of (5,5) armchair single-walled carbon nanotube as the electron acceptor and heterocyclic phytochemicals as the electron donor form the active site of “O–C”. In fact, it can be established how artemisinin, artemisinic acid, and arteannuin B extracts from Artemisia annua may act as the efficient antiviral of Coronavirus disease receptor. Conclusions: The results in this article have manifested that medicinal plants and phytocompounds can have a considerable function against coronavirus.