From Sea to Software: Computational Optimization of Marine Derived Anti-Cancer Drugs- A Focus on Trabectedin

Marine biodiversity provides a valuable source of bioactive compounds, including trabectedin, an anticancer drug derived from Ecteinascidia turbinata. This highlights the potential for therapies from marine sources. However, discovering and refining these complex molecules can be difficult. Computer-Aided Drug Design (CADD) accelerates this process through methods like molecular docking, pharmacophore modeling, QSAR, and dynamics simulations. These techniques help identify and improve marine-based drugs, such as trabectedin and its analogs. This study examines how bioinformatics and cheminformatics analyze marine genomic and metabolomic data to find new candidates. It also emphasizes the need to use ocean resources sustainably. CADD connects marine natural products with modern drug development, offering a cost-effective and efficient alternative to traditional methods. This approach opens up new possibilities for cancer treatments.[27].