2024/05/10 by Merzouki, M., Bourassi, L., Abidi, R. +4
paper · doi:10.48317/imist.prsm/morjchem-v12i3.48203
This research was conducted to discover potential antiviral compounds effective against the Delta variant of SARS-CoV-2 through computational screening methods. Our investigation encompassed nine established antiviral medications—Ritonavir, Remdesivir, Lopinavir, Ivermectin, Favipiravir, Ribavirin, Clofoctol, Chlorpromazine, and Artemisinin—and a flavone derivative, 2-(4-((6-hydroxyhexyl)oxy)phenyl)-4H-chroman-4-one (4c). These compounds were evaluated for their binding affinity to the Delta variant’s spike protein and their stability within the complex. We also examined their ADMET profiles and pharmacokinetic properties. he study found that all compounds exhibited strong binding to key amino acid residues within the spike protein’s active site, potentially inhibiting the enzyme’s function. Binding energy values ranged from -3.966 to -6.392 kcal/mol for the for the known drugs, with the flavone derivative exhibiting the highest binding affinity of -7.895 kcal/mol and an optimal ADMET profile. Molecular dynamics simulations further confirmed the stability of the 4c-spike protein complex. Our results indicate that the flavone derivative 4c is a promising lead for the development of novel antiviral therapies targeting the Delta variant of SARS-CoV-2.