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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.

Keywords

Dynamics His283 TGF-β TGF-β type I 1H-benzo[d]imidazole 3D QSAR PHASE Schrodinger

Article Details

How to Cite
Ajay Kumar T.V, Kabilan S, & Parthasarathy V. (2016). Comparison of molecular docking and molecular dynamics simulations of 1H-benzo[d]imidazole with TGF-β type I protein . International Journal of Research in Pharmaceutical Sciences, 7(4), 307-311. Retrieved from https://pharmascope.org/ijrps/article/view/1291