Structures and properties of novel fluorescent antifolates targeted with Folate Receptor α studied by DFT and MD simulations

Abstract:
We designed four novel fluorescent antifolates. The structural and orbital properties of the compounds were analyzed by the density functional tight-binding method. The four compounds were used to dock with FRalpha, and the binding structures and binding energies of the complexes were studied in detail by the molecular docking. The binding complexes were further simulated by the molecular dynamics. The free energies and the root mean square deviation were analyzed in detail. The interaction properties of different functional groups in the binding were discussed. The study should be useful for the design of novel antifolates targeted with FRalpha.