In silico evaluation of antiviral activity of flavone derivatives and commercial drugs against SARS-CoV-2 main protease (3CLpro).

In this paper the in silco evaluation of the antiviaral activity against the current spread of severe acute respiratory syndrome novel coronavirus 2 (SARS-CoV-2) of several anti-viral components such as Chloroquine, Simeprevir, Lopinavir and a series of five natural and synthesized flavone derivative was investigated.Results of the molecular docking revealed that among of the five flavones studied and Chloroquine, Simeprevir and Lopinavir, three compounds correlate with a high affinity for the same binding sites with the major protein 3-chymotrypsin-like protease (3CLpro) and a small negative binding energy compared with the control N3 molecule in protein 6LU7 and the control WK1 molecule in protein 2OP9. This may disrupt the 3CLpro main protease function and efficiency

Deciphering the SARS-CoV-2 Delta Variant: Antiviral Compound Efficacy by Molecular Docking, ADMET, and Dynamics Studies

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