Abstract

FROM OCEAN TO ALGORITHM: COMPUTATIONAL OPTIMIZATION OF TRABECTEDIN AS A MARINE DERIVED ANTI CANCER AGENT

P. S. Seethal, Annamma Baby and S. Risana Nizar*

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Abstract

Marine biodiversity provides a range of bioactive compounds with important therapeutic potential. Trabectedin, a powerful anticancer drug derived from the marine tunicate Ecteinascidia turbinata, is a prime example of creating drugs from marine sources. This study examines Trabectedin’s journey from its marine origin to its clinical application, focusing on how it works. Its mechanism involves binding to the minor grooves of DNA and disrupting transcription, which selectively damages tumor cells. While Trabectedin is effective against soft tissue sarcomas and ovarian cancer, issues like toxicity, resistance, and complex drug behavior limit its broader use. To tackle these problems, researchers have used Computer-Aided Drug Design (CADD) methods to improve Trabectedin’s structure, enhance its binding ability, and lessen side effects. This work reviews Trabectedin’s source, discovery, structure-activity relationship (SAR), and clinical uses. It also suggests new analogs through computer modeling and target modification strategies. By merging marine pharmacology with advanced CADD techniques, this research emphasizes the potential of new Trabectedin derivatives that could have improved therapeutic effects. The findings highlight the significance of marine ecosystems in drug discovery and show how computational tools can speed up the development of better marine-derived drugs, resulting in more effective and safer anticancer treatments.

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