Skip to main content

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