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

Table 2

Interacting amino acid residues of top-five candidate small drug molecules proposed as potent inhibitors of TGF-β1.

S. No.	Target protein	Small drug molecules	Interaction type	Interacting amino acid residues
1	TGF-β1	Silmitasertib	Hydrogen bond	TYR39, ALA41, CYS44, and MET104
			Pi-pi T-shaped, pi-sulfur	PHE43, CYS77
			Alkyl, pi-alkyl	LEU20, VAL79, and PRO80
			Van der Waals	ILE22, ANS42, LEU45, CYS78, LEU83, ASN103, ILE105, and VAL106
2		SR10067	Hydrogen bond	CYS44
			Alkyl, pi-alkyl	TRP30, PRO80, and LEU83
			Pi-pi T-shaped, pi-sulfur	PHE43, MET104, and CYS109
			Van der Waals	LEU20, ILE22, TRP32, TYR39, ALA41, ASN42, VAL79, LEU101, ASN103, and VAL106
3		Neoruscogenin	Hydrogen bond	TYR39, MET104
			Alkyl	ALA41, LEU45, CYS77, VAL79, and PRO80
			Van der Waals	LEU20, ILE22, ASN42, PHE43, CYS44, GLY46, and CYS78
4		SR1078	Hydrogen bond	ARG25, LYS31, HIS34, and ARG94
			Pi-alkyl, pi-pi stacked, pi-pi T-shaped	HIS34, TYR91
			Van der Waals	PHE24, TRP32, and GLY93
5		SRT2183	Hydrogen bond	LY31, GLY93
			Pi-alkyl, pi-pi stacked	ARG25, LYS31, and TYR91
			Van der Waals	TRP30, ILE33, HIS34, VAL92, and ARG94