Synthesis, Characterization, and Molecular Docking Studies of Novel Naphthoquinone Derivatives for Pharmacological Assessment

Abstract

Naphthoquinones exhibit diverse biological activities, including antibacterial, anti-inflammatory, anticancer, and antioxidant
properties, making them significant in medicinal chemistry. This thesis explores the synthesis, structural characterization,
molecular docking, and pharmacological evaluation of novel naphthoquinone derivatives. Functional groups were introduced
to enhance biological activity through targeted chemical synthesis. Advanced techniques like mass spectrometry, IR, and NMR
spectroscopy were employed to confirm the purity and molecular structures of the synthesized compounds. Molecular docking
studies predicted the binding affinities and interaction patterns of these derivatives with biological targets, including enzymes
and receptors associated with cancer, microbial infections, and inflammation. These in silico analyses provided insights into
the potential mechanisms of action, identifying promising candidates for further biological evaluation. This comprehensive
approach emphasizes the therapeutic potential of naphthoquinone derivatives, offering a foundation for future research in drug
discovery and development.