QSAR Modeling and Molecular Docking Analysis of Some Active Compounds against Mycobacterium tuberculosis Receptor (Mtb CYP121)

Table 11

Binding affinity, hydrogen bond, and hydrophobic bond of ligands 7, 8, 13, and 14 with M. tuberculosis target (Mtb CYP121).

Ligand	Binding affinity (BA); Kcal/mol	Target	Hydrogen bond		Hydrophobic interaction
			Amino acid	Bond length (Å)	Amino acid
7	−10.3	Mtb CYP121	GLN385	2.16131	VAL83, PRO285, VAL78, VAL78, LA167
8	−14.6	Mtb CYP121	ALA337; HIS343; ALA233	2.82894; 2.34089; 2.47314	PHE280, ALA233, CYS345, MET86, ALA233, PRO346
13	−11.2	Mtb CYP121	ASN74; GLN385	2.34218; 3.0328	VAL78, ALA233, PRO285, ALA233, PRO346; ALA167
14	−11.2	Mtb CYP121	ASN74; GLN385	2.36479; 3.03627	LEU164, VAL228, VAL78, ALA233,PRO285; ALA233, PRO346, ALA167, ALA233