Computer Analysis of the Inhibition of ACE2 by Flavonoids and Identification of Their Potential Antiviral Pharmacophore Site.

In the present study, we investigated the antiviral activities of 17 flavonoids as natural products. These derivatives were evaluated for their in vitro antiviral activities against HIV and SARS-CoV-2. Their antiviral activity was evaluated for the first time based on POM (Petra/Osiris/Molispiration) theory and docking analysis. POM calculation was used to analyze the atomic charge and geometric characteristics. The side effects, drug similarities, and drug scores were also assumed for the stable structure of each compound. These results correlated with the experimental values. The bioinformatics POM analyses of the relative antiviral activities of these derivatives are reported for the first time.

Investigation of Aluminum Nitride Nanocarrier for Drug Delivery Process of Favipiravir: A DFT Study

The tendency of Al12N12 nanocarrier toward adsorbing Favipiravir (FPV), an anti-COVID-19 drug, was obviously unveiled within five configurations via O∙∙∙, N∙∙∙, and F∙∙∙Al interactions. The geometric and electronic properties of Al12N12 nanocarrier, FPV drug, and FPV∙∙∙Al12N12 complexes were thoroughly evaluated in gas and water phases. Among all the studied complexes, the most preferential negative interaction and adsorption energies were ascribed to configuration A with values of –51.11 and –38.82 kcal/mol, respectively. Symmetry-adapted perturbation theory (SAPT) analysis addressed the electrostatic force as the most dominant energetic component beyond the occurrence of the adsorption process within the studied complexes. Apparently, significant changes were noticed within the distributions of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of the FPV and Al12N12 before and after the adsorption process. Noticeable increments in softness and decrement in hardness were also observed after the adsorption process, ensuring strong interactions within the studied complexes. The adsorption process was also studied in the water phase. The negative values of thermodynamic parameters ensured that the adsorption process had spontaneity and exothermic nature within almost all the studied complexes. Further favorability of the adsorption of FPV was noticed over the surface of Al12N12 nanocarrier compared to the B12N12 analog. For the FPV∙∙∙B12N12 complexes, unfavorable Gibbs free energy (ΔG) values along with neglected recovery time values revealed the bare tendency of the B12N12 nanocarrier toward adsorbing FPV drug. The findings of the presented study will serve as a springboard for further research into Al12N12 nanocarrier as well as the delivery of the FPV anti-COVID-19 drug.