<i>In Silico</i> Exploration of Algal-Derived Anticancer Agents: Insights from Molecular Docking, Dynamics, DFT and Toxicity Profiling

Marine algae are a rich source of bioactive metabolites with significant potential in anticancer drug discovery. This research aimed at investigating red and brown algal compounds utilizing a structure-based drug discovery strategy to assess the molecules with an integrative computational workflow involving molecular docking, molecular dynamics (MD) simulations, density functional theory (DFT) calculations and ADMET profiling. A custom library of 32 algal-derived compounds was tested against cancer-related target proteins (PDB IDs: 4PYP and 5U6B). Among these, CNP0218077 and compound 13 have better binding affinities than common chemotherapeutic agents, doxorubicin and 5-fluorouracil. MD simulations carried out in triplicate confirmed that these protein–ligand complexes were stable, as evidenced by good RMSD and RMSF plots. Moreover, DFT calculations showed advantageous electronic behaviors characterized by low HOMO–LUMO energy gaps and powerful binding energies, implying a high rate of reactivity and molecular stability. The drug-like properties and safe profiles of the lead candidates were supported by ADMET and toxicity analyses. This comprehensive investigation highlights the potential of marine algae-derived compounds as promising anticancer agents, paving the way for their further development and experimental validation in drug discovery pipelines.