Comparison of molecular docking and molecular dynamics simulations of 1H-benzo[d]imidazole with TGF-β type I protein

Abstract

TGF-β type I protein is an interesting and significant molecule in the cancer progression. The altered ratios of the TGF-β type I receptor leads to oncogenic functions from its tumor suppressor activity. The present study was carried out to develop the suitable inhibitors for the treatment of cancer by targeting TGF-β type I receptor. Hence, 1H-benzoimidazole ((R)-1-(1H-benzo[d]imidazol-1-yl)-3-(cyclohexyl   methoxy)   propan-2-ol)   molecule was   screened by 3D QSAR study using “PHASE” module of Schrodinger to inhibit TGF-β type I protein and the molecular dynamics simulations of the complexes of TGF-β type I was also carried out. This study identified the binding modes of the inhibitors and the lead compound which showed an interaction with His283 of TGF- β type I and the results was similar to that of docking study. The result is crucial for inhibiting TGF-β type I receptor. The compound which was identified is a good initiation for further in vitro studies to develop drug molecule to treat cancer.