Computational ADME Analysis of a Schiff Base and its Ruthenium Complex: Implications for Medicinal Chemistry

Abstract

This study reports the synthesis and characterization of a novel vanillin-derived Schiff base and its Ruthenium(II) p-cymene complex, followed by an in silico investigation of their ADME (absorption, distribution, metabolism, excretion) properties. The Schiff base exhibited promising predicted gastrointestinal absorption and was not a P-glycoprotein substrate but showed limited blood-brain barrier penetration. In contrast, Ruthenium complex, while retaining high predicted gastrointestinal absorption, was predicted to be a P-glycoprotein substrate and also showed limited blood-brain barrier penetration. The complex further exhibited poor water solubility and potential CYP3A4 inhibition. While the Schiff base displayed a more favorable ADME profile, the Ruthenium complex, despite its challenges, warrants further exploration for potential anticancer applications due to the known cytotoxic potential of Ruthenium compounds. This study highlights the impact of Ruthenium complexation on the ADME characteristics of the Schiff base and emphasizes the need for further experimental validation.

Keywords

• Schiff base
• ruthenium
• ADME
• complex
• ligand

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