In this study, virtual screening based on Furin receptor was carried out by means of molecular docking and molecular dynamics simulations to find potential inhibitors of Furin. The pharmacophore model based on Furin receptor was constructed by Sybyl. Drug molecules were screened from ZINC database according to the pharmacophore model. The screened drug molecules were docked with Furin protein. Finally, four qualified drug molecules were screened. The four complexes were calculated by molecular dynamics simulations for 100ns. RMSD and RMSF were calculated. The binding energies of Furin receptors with drug molecular ligands were analyzed by MMGBSA. It was found that the binding energy of Furin-ZINC7664 was the lowest one, which indicated that the drug molecule ZINC7664 is the most stable potential inhibitor to Furin and could be used to design the effective anti-Furin drugs.
SUN Fenglei
,
LI Xiaoyi
. Virtual screening and molecular dynamics simulation studies to identify potential inhibitors of Furin[J]. Journal of University of Chinese Academy of Sciences, 2023
, 40(2)
: 173
-178
.
DOI: 10.7523/j.ucas.2021.0044
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