Structural characterization of antiviral compounds from medicinal plants against SARS-CoV-2: A computational study

Natural products are vital and rich sources for plant-based drugs and new medicines. Recent studies emphasize secondary metabolites of natural products due to their unparalleled pharmacological action, biological activity and high usage cost. In addition, with the progress of investigation on biosynthesis and molecular metabolism of medicinal plants, the procedures for illustrating the pharmacological impacts and biological activity of these compounds are firmly developing. The principal section of the translation process is the synthesis of secondary metabolites. In this work, seven flavonoids, namely apigenine–7–glucoside, catechin, demethoxycurcumine, kaempferol, naringenin, oleuropein and quercetin have also previously been reported to inhibit RNA (Ribonucleic acid) replication and viral translation. Among applied extracted phytochemicals in this investigation, oleuropein’s has exhibited lowest Gibbs free energy of −1206.893 × 103 kcal/mol with high dipole moment of 6.1962 Debye. In this study, we combine CAM-B3LYP-D3 and NQR (Nuclear quadrupole resonance) for evaluating plant-derived anti-SARS-CoV-2 compounds through computationally estimating the binding mechanisms and thermodynamic stability of seven flavonoids against SARS-CoV-2’s TMH (Tyrosine 160–Methionine 161–Histidine 162) active site.