Structure-Based Virtual Screening of Benzaldehyde Thiosemicarbazone Derivatives against DNA Gyrase B of Mycobacterium tuberculosis

Table 2

AutoDock results for benzaldehyde thiosemicarbazone derivatives against DNA gyrase subunit B.

S. no:	Compounds	Binding energy (kcal/mol)	Amino acid interactions and distances (Å)	Hydrophobic interactions
1	Compound 13	−8.2	ILE493 (2.0 Å), SER413 (1.9 Å), LYS409 (2.8 Å), and SER12 (2.6 and 2.1 Å)	LYS409, SER413, ALA416, GLY296, TYR297, ARG492, ALA491, SER298, HIS514, GLU352, and PHE551
2	Compound 21	−7.5	GLY612 (2.1 Å), ARG634 (1.8 Å), and PRO567 (2.0 Å)	MET616, LYS611, LEU613, PRO566, ALA533, TYR610, GLN538, SER541, ALA531, ALA564, LEU563, and LEU529
3	Compound 20	−6.9	ALA564 (1.9 Å) and ALA531 (2.0 Å)	TYR610, LEU613, ALA533, GLY612, PRO567, LEU568, PRO566, ASP532, LYS611, LEU529, LEU563, and ALA531
4	Levofloxacin	−7.0	ASN309 (2.5 Å) and ARG40 (2.0 Å)	LEU200, THR307, PHE304, GLU196, MET197, ASP639, TRP47, ASP640, ARG193, ASN309, ILE308, and HIS44
5	Rifampicin	−6.7	THR250 (2.3 Å), ASP259 (2.1 Å and 2.2 Å), and LYS262 (2.0 Å)	VAL301, ARG550, ASP348, HIS514, GLU317, HIS311, GLU312, PRO554, ASN558, and GLU557
6	Isoniazid	−5.0	SER1027 (2.7 Å), ALA531 (2.0 Å), LEU529 (2.1 Å), and ALA564 (2.2 Å)	ALA564, MET530, ARG634, LEU563, SER541, GLY537, GLU1023, and SER1027