Synthesis of 1,4 Naphthoquinone Derivatives and Their In-silico Evaluations

In this study, we explored the arylation of 1,4-naphthoquinone with the help of Palladium acetate (Pd oAC). The synthesized compounds was characterized by using Proton NMR,and HR-Mass spectrometry and were subjected to molecular at this strategic position to evaluate its biological efficacy against anti-inflammation the parasitic target of the protein receptor 1W3R.The docking studies using the 1W3R protein structure to assess their binding affinities and interactions, comparing them to the clinically used drug, metronidazole. Results from the docking studies showed that the arylated 1,4-naphthoquinone derivatives exhibited stronger binding interactions at the active site of 1W3R than metronidazole, suggesting enhanced inhibition potential. Additionally, ADMET (absorption, distribution, metabolism, excretion, and toxicity) profiles were evaluated to assess the pharmacokinetics and safety of the compounds. The arylated derivatives displayed favorable ADMET properties, including good oral bioavailability and low toxicity, which further supports their potential as therapeutic agents. These findings suggest that second-position arylated 1,4-naphthoquinones may serve as promising leads for potential advantages over metronidazole. Further experimental validation and optimization of these compounds are recommended to fully harness their therapeutic potential.This research highlights the importance of scaffold functionalization in drug discovery and the potential of 1,4-naphthoquinone derivatives in developing new targeted Anti-inflammation therapies.