Novel Pyridazine-3(2H)-one Derivatives as SARS-CoV-2 Inhibitors: Design, Synthesis, Characterization, Molecular Docking, and Their In Silico ADMET Studies

Objective: The objective of this study is to design and synthesize novel pyridazinone derivatives through Buchwald coupling reaction, followed by characterization using 1H, 13C NMR, and LCMS. We aim to evaluate the potential antiviral activity of these compounds against SARS-CoV-2. Methods: The target protein 6LZG (SARS-CoV-2) was selected for docking studies. The synthesized compounds were docked using a molecular docking software, employing appropriate scoring functions, and parameters. Docking results were compared with those of the standard antiviral drug Remdesivir to evaluate relative potency. Results and Discussion: The molecular docking results indicated that the compound (VIIc) and (VIIe) displayed significant binding affinities for the SARS-CoV-2 protein 6LZG. Comparative analysis showed that compound (VIIc) and (VIIe) outperformed the standard drug Remdesivir in terms of binding energy, suggesting a potentially greater efficacy against the virus. In silico ADMET studies demonstrated favorable pharmacokinetic profiles for the synthesized compounds. Conclusions: The study highlights the promising antiviral activity of the synthesized pyridazinone derivatives against SARS-CoV-2.