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Table 7 Lipophilicity analysis of the selected compounds in comparison with standard drugs

From: Virtual screening, pharmacokinetics, and molecular dynamics simulations studies to identify potent approved drugs for Chlamydia trachomatis treatment

Cpd no

DL

LE

LLE

LELP

S-index

MolFle

Mol.Com

16

− 0.833

0.465

5.932

4.009

0.565

0.384

0.754

23

− 0.855

0.552

4.646

5.425

0.579

0.320

0.682

32

− 0.754

0.447

4.349

7.038

0.522

0.387

0.762

36

− 6.115

0.340

0.576

20.177

0.467

0.436

0.798

37

− 4.090

0.329

2.759

14.208

0.548

0.445

0.759

39

− 2.876

0.391

3.845

9.117

0.538

0.444

0.778

44

− 0.472

0.348

5.436

5.518

0.483

0.440

0.836

50

1.353

0.417

3.683

8.669

0.667

0.414

0.720

51

− 0.898

0.371

5.923

3.695

0.630

0.415

0.732

Std1

9.365

Nil

Nil

Nil

0.542

0.381

0.895

Std2

5.166

Nil

Nil

Nil

0.364

0.328

1.088

Std3

16.694

Nil

Nil

Nil

0.528

0.388

0.959

Std4

5.216

Nil

Nil

Nil

0.353

0.326

1.106

  1. DL, drug-likeness; LE, ligand efficiency; LLE, ligand lipophilic efficiency; LELP, ligand efficiency dependent lipophilicity; S-index, shape index; MolFex, molecular flexibility; Mol.com, molecular complexity; Std1, ampicillin; Std2, oxytetracycline; Std3, chlortetracycline; Std4, ceftriaxone