Synthesis and Pharmacokinetic Evaluation of Novel Bioactive Organic Compounds

Abstract

The integration of medicinal chemistry with modern computational and <i>in silico</i> approaches enables the scientific re-evaluation of traditional knowledge, particularly highlighting the role of organic bioactives products. This study describes the synthesis and pharmacokinetic profiling of a series of organic compounds of pharmaceutical interest that were designed to act as potential bioactive agents. Synthesis strategies were optimized to improve reaction yields. Comprehensive spectroscopic analyses, including nuclear magnetic resonance analysis of protons and carbon-13 (¹H and ¹³C) and mass spectrometry, were employed to verify the molecular structures and evaluate the purity of the synthesized compounds. The synthesized products were then theoretically evaluated for their pharmacokinetics using standard drug-type tests. The results revealed that products were obtained in the best yields (65-82%) using our validated protocols of synthesis and characterized for their structure. For the theoretical study on their pharmaceuticals assessments, most of the compounds exhibited favorable pharmacokinetic profiles (that satisfied the key criteria of Lipinski, and the Connolly parameters (solubility and stability)), as well as demonstrating a good safety profile. This study highlights the importance of combining optimized synthesis methodologies with computational pharmacokinetic screening as an effective method for the initial design and evaluation of new molecules.