Efeito antiviral de antocianinas em vegetais e frutas contra doenças virais: uma visão do projeto de medicamentos por meio de abordagens de química computacional

Introduction: The probe for ideal medications with absolute antiviral activity against SARS-CoV-2 is still in place, and attention has been recently drawn to medicinal plants. Aims: To evaluate the several molecular targets as points of therapeutic intervention. Methods: Clusters of metal ions of Mg2+, Al3+, Ga3+, Sn2+, Cr3+, Fe3+ joined to anthocyanins in water media were studied for unraveling the color shifting of different complexes of these structures in the low ranges of pH using DFT/B3LYP/6–31G (d,p) method. Results: It has been studied the metal cations diffusing of deprotonating for the anthocyanin (B)-ring of Mal, Peo, Del, Pet, Cya in water and applying the IR method for getting the physico-chemical specifications of intensity, frequency, and absorbance of the compounds, respectively. It has been seen that by increasing the pH, the frequency of Al3+Cya, Ga3+Cya, Mg2+Cya complexes increase between pH ≈1.1-1.5. The change in Gibbs free energy change (ΔG) may be the best indicator of the protection offered by dietary stabilizers on anthocyanins, which demonstrated the best stabilizer among dietary compounds as Del with ΔG = −2.92×10-5 kcal/mol. Furthermore, the partial charges and spin density have been gained by matching the electrostatic potential to atomic charge of O+17, O+16 , and O+7 ions for Mn+(31)Cya, Mn+(32)Del and Mn+(35)Pet, respectively. Conclusions: The anthocyanins discussed in this article indicate robust binding affinities and strong inhibitory molecular interactions with the target proteins and could be well exploited as potential medication candidates with potent multiple antiviral impacts against COVID-19 virus.