In silico analysis and Molecular docking studies of Eumelanin with Estrogen receptors – A comparative study

Abstract

Eumelanin is a complex biopolymer that is ubiquitous in nature. Eumelanins are reported to exhibit extensive biochemical and functional properties. These properties attribute to the composition and structural organization of the molecules. Eumelanins are composed of Dihydroxy indole (DHI) and Dihydroxy indole 3 carboxylic acid (DHICA) units and their quinone forms. In spite of immense studies the structure of eumelanin is not completely elucidated. Molecular simulation studies had predicted oligomeric/tetrameric structure of eumelanin. Cephalopod ink eumelanins are used in treating several female reproductive disorders. Since estrogen receptors play a crucial role in female reproductive disorders, the present study aims at understanding the binding affinity of the predicted forms of eumelanin with estrogen receptors by docking and simulation analysis. It was observed that eumelanin has better binding affinity than other estrogen receptor ligands and the closed tetrameric structure of eumelanin showed  better binding affinity to estrogen receptor α than β.