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

Abstract

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.