Table 1 Comparative statement triplicate run for trajectory analysis for apo and butin bound to 4IBM, 1NME and 1SVC where 1NME_Apo_1, 1NME_Apo_2, 1NME_Apo_3 represent first replicate, second replicate and third replicate of protein in apo state respectively for 200 ns each, while 1NME_butin_1, 1NME_butin_2, 1NME_butin_3 represent first replicate, second replicate and third replicate of protein complexed with butin respectively for 200 ns each.

From: In vivo and computational investigation of butin against alloxan-induced diabetes via biochemical, histopathological, and molecular interactions

 

Replicate 1

Replicate 2

Replicate 3

Std deviation

4IBM-Apo

 RMSD (Å)

2.305385

3.000602

2.449859

0.36686

 RMSF (Å)

1.553264

1.661025

1.428202

0.116519

 Radius of gyration (Å)

19.7299

20.1789

20.12426

0.244982

4IBM-butin

 RMSD (Å)

2.631995

2.200847

2.976539

0.388651

 RMSF (Å)

1.243319

1.089697

1.515357

0.215558

 Radius of gyration (Å)

19.53517

19.62901

19.68836

0.07724

1NME-Apo

 RMSD (Å)

2.491949

1.369895

2.152171

0.575385

 RMSF (Å)

0.990143

0.803769

0.931853

0.09534

 Radius of gyration (Å)

17.82484

17.82685

17.89957

0.042575

1NME-butin

 RMSD (Å)

2.215868

1.74522

2.068084

0.240691

 RMSF (Å)

1.287487

1.328394

1.252579

0.037947

 Radius of gyration (Å)

18.04611

17.93427

17.98418

0.056028

1SVC-Apo

 RMSD (Å)

4.444679

5.189421

2.425333

1.430185

 RMSF (Å)

2.772402

2.208932

1.951047

0.420045

 Radius of gyration (Å)

24.54131

23.06011

23.7452

0.741294

1SVC-butin

 RMSD (Å)

4.444679

5.189421

2.425333

1.430185

 RMSF (Å)

2.772402

2.208932

1.951047

0.420045

 Radius of gyration (Å)

24.54131

23.06011

23.7452

0.741294

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