Evidence-Based Complementary and Alternative Medicine

Research Article

Investigation of the Potential Mechanism of Alpinia officinarum Hance in Improving Type 2 Diabetes Mellitus Based on Network Pharmacology and Molecular Docking

Table 2

Binding energy and interactions of potentially active compounds/positive drug and their four target proteins.


Target proteins	Compounds	CDOCKER energy	Interacting residues

AKT1	COM-21	−55.1829	TRP A:80, THR A:81, ASP A:292, ASP A:274, PHE A:293, GLY A:294, THR A:82, TYR A:272 ARG A:273, ILE A:84, GLU A: 85, GLU A: 17, LYS A:20, GLU A:298, CYS A:310, LYS A:297, TYR A:18, CYS A:296, LEU A:295, ARG A:86, ASN A:54 GLN A:79, VAL A:271, VAL A:270
AKT1	Resveratrol	−34.0981	TRP A:80, THR A:81, TNR A:82, ILE A:84, TYR A:18, ARG A:273, GLN A:79, ASP A:274, ASN A:54, TYR A:326, TYR A:272, VAL A:271, VAL A:270

STAT3	COM-27	−50.6181	ASP A:570, PRO A:471, ASP A:566, ILE A:569, TRP A:474, TRP A:562, ARG A:335, ILE A:252, LEU A:478, GLN A:511, CYS A:251, ASP A:334, ALA A:250, PRO A:333, SER A:514, PRO A:336, GLY A:253, TRP A:510, THR A:515, LYS A:573, LYS A:574
STAT3	Napabucasin	−27.1109	ASP A:334, THR A:515, LYS A:573 ILE A:569, ARG A:335, ASP A:570, ASP A:566, PRO A:471, MET A:470, ILE A:467, CYS A:468, HIS A:332, PRO A:333

TNF	COM-21	−48.307	GLU E:116, LYS D:98, ALA D:96, ILE D:118, TYR D:119, LEU D:120, TYR E:151, LEU E:120, TYR E:59, SER E:60, TYR F:59, TYR F:151, LEU D:57, TYR D:59, SER D:60, TYR E:119, GLY D:122, GLY D:121, TYR F:119, PRO F:117, PRO E:117, ILE E:118, LYS E:98, LYS F:98
TNF	Thalidomide	−32.7244	LEU D:120, TYR D:59, GLY D:121, TYR E:119, LEU D:57, TYR E:59, LEU E:57, LEU F:57, GLY E:122, TYR F:59, TYR F:151, GLY E:121, LEU E:120, TYR F:119, GLY F:121, SER F:60, LEU F:120, TYR D:151, GLN D:61, TYR D:119, SER D:60

TP53	COM-21	−13.3682	HIS B:233, THR A:231, CYS B:220, THR B:230, LEU B:145, TRP B:146, PRO B:223, CYS B:229, VAL B:147, PRO B:222, THR B:150, PRO B:151, GLU B:221, LEU B:257, VAL B:157, PRO B:219, VAL B:218, ASN B:200, VAL B:197, ILE B:232, GLY B:199, GLU B:198, LYS A:101
TP53	5-Fluorouracil	−19.2804	LYS A:101, THR B:321, ILE B:232, VAL B:197, ASN B:200, GLU B:198, GLY B:199, HIS B:233

SRC	COM-5	−52.7039	MET A:341, TYR A:340, GLU A:339, LEU A:393, VAL A:32, VAL A:281, THR A:338, ALA A:293, GLY A:276, LYS A:295, GLY A:279, PHE A:278, PHE A:307, MET A:302, GLY A:406, GLU A:310, ASP A:404, ALA:403, LEU A:273
SRC	Bosutinib	−54.0798	GLU A:510, ARG A:506, LYS A:442, THR A:508, PRO A:507, TYR A:511, ASP B:348, GLY B:352, GLN A:497, ARG A:500, GLU B:353, LYS B:351, LEU B:350, GLY B:355, LYS B:356, LYS B:458, ASN:532, GLU B:531, ARG B:359

EGFR	COM-3	−28.1563	ALA D:189, TYR C:30, GLY D:34, GLU D:33, GLY C:32, GLU C:33, TYR C:113, ASP C:111, SER C:153, LYS C:114, GLY C:34, ARG C:15, VAL D:188, LYS D:151, THR D:190
EGFR	Celecoxib	−35.4719	ILE D:31, GLY C:34, LYS C:114, GLY C:32, GLU C:33, ALA D:35, TYR C:30, GLY D:34, ARG C:15, GLU D:33, TYR D:30, LYS D:114, GLY D:32

MAPK1	COM-8	−53.4415	GLN A:105, ASP A:106, LEU A:107, MET A:108, LYS A:114, LYS A:54, ILE A:84, SER A:153, GLY A:34, ALA A:35, ASP A:167, CYS A:166, ASP A:111, THP A:110, GLU A:109, ILE A:31, LEU A:156, VAL A:39, ALA A:52
MAPK1	Ulixertinib	−48.8575	CYS A:166, LYS A:54, LEU A:156, VAL A:39, ILE A:84, GLN A:105, ALA A:52, MET A:108, ASP A:106, THR A:110, LEU A:107, ILE A:31, LYS A:114, GLU A:109, ALA A:35, TYR A:36, GLY A:34, ASP A:167

ALB	COM-27	−53.6019	PRO A:118, ARG A:117, LEU A:182, PHE A:149, ILE A:142, LEU A:154, PHE A:157, GLY A:189, SER A:193, HIS A:146, LYS A:190, ARG A:186, ALA A:158, LEU A:139, LEU A:135, TYR A:161, PHE A:165, PHE A:134, TYR A:138, MET A:123
ALB	Warfarin	−36.7731	LEU A:154, GLY A:189, MET A:123, PHE A:165, PHE A:134, TYR A:138, PRO A:118, LEU A:115, LEU A:182, ARG A:117, ARG A:186, ASP A:183, TYR A:161, ILE A:142, HIS A:146, PHE A:157

PPARG	COM-21	−49.206	GLN B:286, LEU B:453, HIS B:323, MET B:364, SER B:289, CYS B:285, VAL B:339, MET B:348, LEU B:353, ILE B:341, ILE B:281, PHE B:264, HIS B:266, PHE B:287, SER B:342, GLY B:284, ARG B:288, LEU B:330, ILE B:326, TYR B:327, LYS B:367, PHE B:282, PHE B:363, HIS B:449
PPARG	Rosiglitazone	−45.5298	HIS B:323, SER B:289, HIS B:449, ILE B:326, MET B:364, TYR B:327, LYS B:367, CYS B:285, ARG B:288, ILE B:341, GLY B:284, HIS B:266, ILE B:281, MET B:348, LEU B:353, VAL B:339, LEU B:340, PHE B:363, LEU B:330,GLN B:286