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Chemical Profiling of Lawsone and Computational Designing of its Mannich Base Derivatives for Potential Biological Activity

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Author Affiliations

  • 1Department of Pharmaceutical Chemistry, Mar Dioscorus College of Pharmacy, Alathara, Thiruvananthapuram, India
  • 2Department of Pharmaceutical Chemistry, Mar Dioscorus College of Pharmacy, Alathara, Thiruvananthapuram, India
  • 3Department of Pharmaceutical Chemistry, Mar Dioscorus College of Pharmacy, Alathara, Thiruvananthapuram, India
  • 4Department of Pharmaceutical Chemistry, Mar Dioscorus College of Pharmacy, Alathara, Thiruvananthapuram, India

Res. J. of Pharmaceutical Sci., Volume 14, Issue (2), Pages 14-26, December,30 (2025)

Abstract

The purpose of this study was to explore the drug development potential of 15 newly synthesized Mannich base derivatives of Lawsone using in silico tools. The compounds were initially designed using ACD/ChemSketch, and their molecular properties were evaluated through Molinspiration, where all derivatives satisfied Lipinski’s Rule of Five, indicating good drug-likeness. PASS online prediction revealed significant biological activity for several compounds, with Compound O identified as the strongest inhibitor of ubiquinol–cytochrome c reductase, and Compound E as the most potent inhibitor of gluconate 2-dehydrogenase. Compound K was predicted to be a CYP2J2 substrate, while Compound B exhibited the least predicted activity. Further, Swiss Target Prediction indicated that kinases were the most probable targets, followed by enzymes, proteases, nuclear receptors, and ligand-gated ion channels. The study successfully identified several Lawsone derivatives with promising drug-like and bioactive profiles, offering a strong foundation for future experimental validation and development of novel therapeutic agents.

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