Theoretical activity prediction, structure-based design, molecular docking and pharmacokinetic studies of some maleimides against Leishmania donovani for the treatment of leishmaniasis

Ugbe, Fabian Audu; Shallangwa, Gideon Adamu; Uzairu, Adamu; Abdulkadir, Ibrahim

doi:10.1186/s42269-022-00779-z

Bulletin of the National Research Centre

Table 12 Predicted binding interaction profile of newly designed molecules with PdxK receptor

From: Theoretical activity prediction, structure-based design, molecular docking and pharmacokinetic studies of some maleimides against Leishmania donovani for the treatment of leishmaniasis

ID	Hydrogen bond Interactions			Electrostatic and hydrophobic interactions
ID	Amino acid	Type	Distance (Å)	Electrostatic and hydrophobic interactions
N1	TYR-129	Conventional	2.93	TYR-85, VAL-19, VAL-121
	THR-229	Conventional	2.55
	GLU-154	Conventional	2.38, 2.73
	GLY-228	Conventional	2.39
	GLY-230	Conventional	2.07
	ASP-231	Carbon-hydrogen	3.47
N2	ASN-151	Conventional	2.28	VAL-121, ASP-124, LYS-187
	GLY-228	Conventional	2.40
	THR-229	Conventional	2.17
	LYS-187	Conventional	2.31
	THR-227	Carbon-hydrogen	2.59
	THR-229	Carbon-hydrogen	3.28
	LYS-187	Carbon-hydrogen	3.79
N3	GLY-228	Conventional	2.28	VAL-121, ASP-124, VAL-19, TYR-85
	SER-12	Conventional	2.09
	THR-229	Conventional	2.49
	ASP-231	Carbon-hydrogen	3.72
	THR-227	Carbon-hydrogen	2.88
N4	ASP-124	Conventional	2.75	TYR-129, LEU-257, VAL-121, ASP-124, LYS-187
	GLY-228	Conventional	2.55
	LYS-187	Conventional	2.06
	THR-229	Conventional	2.27, 2.30, 2.41
	THR-229	Carbon-hydrogen	3.39
N5	ASN-151	Conventional	2.40	VAL-121, ASP-124, LYS-187, MET-254, LEU-257, ILE-261, PHE-233
	GLY-228	Conventional	2.53
	LYS-187	Conventional	2.12
	THR-229	Conventional	2.28, 2.41
	THR-229	Carbon-hydrogen	3.39
N6	ASN-151	Conventional	2.39	VAL-121, LYS-187, ASP-124
	ASP-124	Conventional	2.83
	GLN-258	Conventional	2.69
	GLY-228	Conventional	2.57
	LYS-187	Conventional	2.06
	THR-229	Conventional	2.22, 2.38
	THR-229	Carbon-hydrogen	3.32
N7	ASN-151	Conventional	2.32	LEU-198 (π-alkyl), ASP-124 (π-anion)
	GLN-258	Conventional	1.98
	GLY-228	Conventional	2.40
	LYS-187	Conventional	2.11
	THR-229	Conventional	2.38, 2.40
N8	–			VAL-121, THR-85, TYR-129, ASP-231, VAL-19, LEU-43
N9	GLY-228	Conventional	2.22	VAL-121, ASP-231, VAL-19, TYR-85
	SER-47	Conventional	2.09, 2.32
	HIS-46	Carbon-hydrogen	2.86
	THR-227	Carbon-hydrogen	2.83
	SER-47	Carbon-hydrogen	2.84
N10	LYS-187	Conventional	2.06	ASP-124, VAL-121
	SER-188	Conventional	2.68
	THR-229	Conventional	2.39
	ASN-151	Carbon-hydrogen	3.23
	GLY-230	Carbon-hydrogen	2.75
N11	LYS-187	Conventional	2.05	ASP-124, VAL-121, LYS-187
	THR-229	Conventional	2.40
	ASN-151	Carbon-hydrogen	3.17
	GLY-230	Carbon-hydrogen	2.68
	THR-229	Carbon-hydrogen	2.35
N12	LYS-187	Conventional	2.06	VAL-121 (alkyl), ASP-124 (π-anion), LYS-187 (fluorine), LYS-187 (alkyl), LYS-187 (π-cation)
	SER-188	Conventional	2.64
	THR-229	Conventional	2.46
	ASN-151	Pi-donor H-bond	3.19
	GLY-230	Carbon-hydrogen	2.71
	LYS-187	Carbon-hydrogen	3.04
	THR-229	Carbon-hydrogen	2.38

ASN asparagine, ASP aspartic acid, GLN glutamine, GLU glutamic acid, GLY glycine, HIS histidine, ILE isoleucine, LEU leucine, LYS lysine, MET methionine, PHE phenylalanine, SER serine, THR threonine, TYR tyrosine, VAL valine

Back to article page