Structure based drug design and molecular docking studies of adenine derivatives for skin Cancer therapy

Registration ID: IJNRD_324270

Published ID: IJNRD2605070

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Narwade Pallavi Balu, Pandhare komal sampat, Dhaygude Anil Machindra, Kolhe Sunil D

Skin cancer, Adenosine A2A receptor, Molecular docking, Adenine derivatives, Structure-based drug design, Swiss Dock

Skin cancer represents one of the most prevalent and rapidly increasing malignancies worldwide, with melanoma being the most aggressive and life-threatening subtype due to its high metastatic potential. Recent advances in cancer biology have highlighted the critical role of the tumor microenvironment (TME) in promoting tumor progression and immune evasion. Among various molecular targets, the Adenosine A2A receptor (A2AR), a G-protein coupled receptor, has emerged as a key regulator of immunosuppression in cancer. The present study focuses on the design, development, and evaluation of adenine-based derivatives as potential inhibitors of the A2A receptor using structure-based molecular docking approaches. A total of 50 novel compounds were designed by modifying the adenine scaffold, particularly at the C2 position, to enhance binding affinity and pharmacological activity. Molecular docking was performed using SwissDock to predict ligand–receptor interactions, binding conformations, and energy profiles. The results revealed that several compounds exhibited strong binding affinity toward the A2A receptor, with compounds ADS14, ADS50, ADS39, ADS48, and ADS35 demonstrating the most favorable docking scores. The study also highlighted the importance of hydrogen bonding, hydrophobic interactions, and π–π stacking in stabilizing ligand–receptor complexes. Overall, the findings suggest that adenine derivatives represent promising candidates for the development of novel anticancer agents targeting A2AR-mediated immunosuppressive pathways. However, further experimental validation through in vitro and in vivo studies is required.

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Narwade Pallavi Balu, Pandhare komal sampat, Dhaygude Anil Machindra, & Kolhe Sunil D (May-2026). Structure based drug design and molecular docking studies of adenine derivatives for skin Cancer therapy . INTERNATIONAL JOURNAL OF NOVEL RESEARCH AND DEVELOPMENT, 11(5), a628-a647. https://ijnrd.org/papers/IJNRD2605070.pdf

Volume 11 Issue 5, May-2026

Pages : a628-a647

Paper Reg. ID: IJNRD_324270

Published Paper Id: IJNRD2605070

Research Area: Pharmacy All

Author Type: Indian Author

Country: Beed, Maharashtra, India

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