Researchers at the Graduate School, Universitas Padjadjaran, Dr. Lathifah Puji Hastuti, in collaboration with colleagues from the National Research and Innovation Agency (BRIN) and Universitas Gadjah Mada, have developed a novel class of amino acid-functionalized 2,5-diketopiperazine (DKP) derivatives as promising inhibitors of the Epidermal Growth Factor Receptor (EGFR). Aiming to overcome resistance issues common to existing EGFR-targeting therapies—such as those used for non-small cell lung cancer—the team performed rigorous molecular docking and molecular dynamics simulations. Ten DKP analogs demonstrated strong in silico binding affinities (−8.88 to −10.26 kcal/mol), surpassing reference drugs like Erlotinib (−7.05 kcal/mol) and Doxorubicin (−10.23 kcal/mol). Notably, one standout candidate (compound 10) surpassed both references, showing stable binding at key residues including Met769. Dynamics simulations over 100 nanoseconds confirmed the structural stability and consistent interaction profiles of compounds 3, 5, and 10.

This research contributes meaningfully to several Sustainable Development Goals (SDGs). By enabling the design of potentially more effective and resistant-averse cancer therapies, it advances SDG 3 (Good Health and Well-Being). The use of computational modeling aligns with SDG 9 (Industry, Innovation, and Infrastructure) by promoting innovation in drug discovery methods. Moreover, the collaboration between academic and governmental research institutions exemplifies SDG 17 (Partnerships for the Goals), highlighting the synergistic value of cross-institutional scientific efforts. Together, these findings pave the way for experimental validation and future therapeutic development with both societal and scientific impact.