Computational investigation, virtual docking simulation of 1, 2, 4-Triazole analogues and insillico design of new proposed agents against protein target (3IFZ) binding domain

Adeniji, Shola Elijah; Arthur, David Ebuka; Abdullahi, Mustapha; Adalumo, Olajumoke Bosede

doi:10.1186/s42269-020-00386-w

Bulletin of the National Research Centre

Table 8 Docking analysis between triazole analogue and the target (DNA gyrase)

From: Computational investigation, virtual docking simulation of 1, 2, 4-Triazole analogues and insillico design of new proposed agents against protein target (3IFZ) binding domain

Ligand	Binding affinity (BA), kcal/mol	Hydrogen bond		Hydrophobic interaction
Ligand	Binding affinity (BA), kcal/mol	Amino acid	Bond length (A^o)	Amino acid
1	− 6.09	ASN74	1.3454	PRO134, VAL78, LA167, ALA233
2	− 6.49	GLN385	1.6445	VAL83, VAL83, LEU76, TRP182
3	− 6.09	LEU103 TRP182	2.3421 3.0328	ALA233, PRO346, ALA167
4	− 5.89	ASN74	2.7656	ALA167, LEU164, VAL83
5	− 7.69	GLN383	2.8102	PHE338, CYS345, VAL83
6	− 5.99	ALA1 23	1.2233	PHE248, VAL228, CYS143, LEU176
7	− 3.99	–	–	TRP182, ALA167, VAL78, SER247, CYS145
8	− 7.49	ALA167	2.4332	CYS221, TRP182, ALA212, PRO165
9	− 7.59	GLN385	1.3443	ALA143, TRP182, PHE168
10	− 12.29	THR77 GLN385	2.4554 2.4332	LEU164, VAL78, VAL228, ALA236
11	− 4.09	–	–	PHE243, ALA167
12	− 6.19	VAL112	1.3452	ALA203, PHE130, VAL78
13	− 12.69	–	–	PHE128, VAL78, PRO232, VAL128, SER237
14	− 6.39	THR87	1.4234	ALA237, TRP123, LEU154, VAL228
15	− 9.439	THR78	1.2433	ALA167, TRP122, LEU184, VAL228, VAL73
16	− 13.69	ASP110 PHE109 ALA111	2.3503 2.1532 2.6856	TYR113, PRO112
17	− 8.69	GLN385 CYS345	2.7332 2.4333	VAL78, ALA233, TRP182, VAL78
18	− 7.69	GLN385	2.5433	PRO285, PHE168, ALA167, VAL83, PRO285, VAL83
19	− 17.79	GLN101 TRP103 SER118 ASP122 ASP122	2.29648 2.28554 2.43913 2.99768 2.22618	TRP103
20	− 14.59	VAL78 ALA233 LEU76	2.1322 2.4876 2.4517	SER237, THR238, PHE168, PRO285, VAL78, ALA167
21	− 8.59	ASN78 ASP232	3.0175 2.2831	LEU207, VAL228, LEU73, VAL78, PRO245
22	− 6.19	THR77	2.4532	PHE168, TRP182, TRP182, PHE168, VAL78, ALA167
23	− 8.09	GLN385 SER237	2.1265 2.2453	PRO285, PHE338, CYS345, VAL78, ALA233
24	− 14.09	TRP182	1.7232	VAL82, PRO285, VAL78, VAL78, ALA167, PRO285
25	− 7.89	ASP282 LYS136 GLN385	2.1238 2.1433 2.2334	LEU103, VAL78, TRP182, ALA167, PRO285
26	− 14.79	GLN105 ALA167 VAL82	2.2339 2.2344 2.5753	LYS173, ALA128, PHE168, TRP182, PHE230, ALA111, PRO112, VAL82, VAL78
27	− 9.19	ASP78 GLN385	3.3648 2.4850	PRO346, ALA167, PHE168, TRP182, CYS345, ALA233
28	− 10.59	VAL77	2.4322	TRP182, ALA167, TRP182, PRO285, VAL27, PRO34
29	− 6.79	ASN74	3.4567	VAL99, PHE280, VAL142
30	− 7.59	GLN385 LEU103	2.17739 2.2281	VAL78, ALA233, LEU161, PHE168, TRP18
31	− 14.29	GLN385 CYS170	2.0343 2.1732	PHE215, LEU207, MET66, VAL78, ALA147, PRO94
32	− 7.79	VAL95	2.6433	LEU217, TYR113, PRO112, VAL78
33	− 6.19	GLN105 ARG72	2.5433 2.1843	ALA137, VAL122, TRP182, PHE220
34	− 4.09	THR77 GLN385 ALA167 GLN385 ALA167	2.1123 2.6234 2.6012 2.1922 2.6302	PHE168, VAL78
35	− 8.19	THR77 ALA167 GLN385	2.1423 2.3432 2.134	GLY232, VAL228, PHE168, TRP182, LYS175, ALA233
36	− 14.59	PHE164 CYS134 GLY232	2.2211 2.211 2.3732	PHE168, TRP182, PRO169, LYS136, VAL78, ALA167
37	− 9.23	ARG165 GLN385 ARG386	1.99395 2.3433 2.4551	ALA167, PHE185, VAL228, CYS134, ASN74
38	− 6.89	THR65	1.43511	CYS170, ALA233, GLN385
39	− 8.29	GLN385	1.322	ARG165, GLN385, CYS234, VAL167, GLN385
40	− 15.69	–	–	LEU103, GLY96, PHE205, ARG101, LEU207
Isoniazid	− 14.6	SER279 ALA337	2.29943 2.52954, 2.24657	PHE338, CYS345

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