Multi-scale computational analysis of Melanin’s therapeutic potential in skin cancer

Melanin is a complex biological pigment found in various living organisms. The primary function of melanin is to absorb and dissipate ultraviolet (UV) radiation, protecting against the harmful effects of sunlight. To Present a computational study of the electronic structures of melanin and its binding propensities with skin cancer-related proteins (1P7K, 2VCJ, and 5OTE). We used molecular docking, binding free energy analysis, MD simulations, and DFT to explore. Melanin’s optimized geometry, quantum descriptors, and molecular electrostatic potential were analyzed, revealing its reactivity and electronic properties. Molecular docking studies with 5FU and Ligand-L1 showcased Melanin’s promising binding affinity with the target proteins. MD simulations provided dynamic insights, with Melanin demonstrating superior stability compared with 5FU, as indicated by lower RMSD values and consistent RMSF profiles. Hydrogen bond analysis supported favourable interactions in the Melanin-protein complexes. The SASA analysis aligned with Rg, suggesting a tighter binding conformation for Melanin. The stronger binding affinity of melanin was quantitatively confirmed through MM-GBSA calculations, underscoring its potential as a promising candidate for skin cancer treatment. Melanin’s interactions with skin cancer proteins are comprehensively understood because of an integrated technique that combines quantum descriptors, docking, and dynamic simulations. It opens up new avenues for research and for the development of therapeutics.