Structure-Based Design and Synthesis of Novel Hybrid Molecules Derived from Anthranilic Acid as Drug Candidates

Introduction: Modern drug discovery increasingly relies on the concept of hybrid molecules—structures that combine two or more pharmacophoric elements into a single scaffold. This approach allows for the fine-tuning of pharmacological properties and may offer improved selectivity, efficacy, and safety. In this context, anthranilic acid stands out as a versatile building block, already known for its spectrum of biological activities.

Aim: This study aimed to design and synthesize novel anthranilic acid-based hybrid molecules with improved pharmacokinetic and pharmacodynamic properties.

Methods: A combination of cheminformatics tools (SwissADME, PASS, ProTox-II) was used to guide the design of a focused library of target compounds. The synthetic routes involved amide bond formation between anthranilic acid derivatives and substituted 2-phenylethylamines. All compounds were purified and characterized using standard spectroscopic techniques, including NMR, IR, and HRMS. Computational drug-likeness parameters, such as Lipinski compliance, topological polar surface area, and predicted toxicity classes, were evaluated to support candidate selection.

Results: The resulting hybrid structures integrate multiple pharmacophores and demonstrate favorable predicted ADME/tox properties. The synthetic procedures were efficient and reproducible, yielding structurally confirmed compounds ready for further biological exploration.

Conclusion: The generated hybrid structures show promising in silico drug-likeness and synthetic accessibility. This work provides a strong foundation for developing new small molecules aimed at treating disorders involving smooth muscle dysfunction and inflammation.

Acknowledgments: This study is supported by the Bulgarian Ministry of Education, National Program “Young Scientists and Postdoctoral Students–2”, Project № MUPD-HF-017.