Small Molecule “Silmitasertib” Repurposed as Inhibitor of Transforming Growth Factor Beta 1 for the Development of Therapeutics for Oral Submucous Fibrosis

Table 3

Calculated MD parameters for the TGF-β1 and TGF-β1-silmitasertib systems obtained after simulation.

Complex	Average RMSD (nm)	Average RMSF (nm)	Average; (nm)	Average SASA (nm^2)	Kinetic energy	Enthalpy	Volume (nm3)	Density (g 1-1)
TGF-β1	0.399029	0.218281	1.73424	70.8811	142987	-745922	576.511	1009
TGF-β1-silmitasertib	0.638279	0.257439	1.78123	72.301	102625	-453640	422.08	984.903