Fig. 1.
3D interaction and H, non-H bonding interactions of A) moxifloxacin (pose 3) B) ciprofloxacin (pose 3) and C) levofloxacin (Pose 1) inside binding sites of transcriptional regulator 4BXI.
Table I
Docking score, H and non H-bonding interactions of fluoroquinolones compounds.
| Compound | Binding free energy ΔG (kJ mol−1) | Pose rank | No. of H bonds | H bond interaction residues | Other interaction residues |
|---|---|---|---|---|---|
| 4BXI | |||||
| Ciprofloxacin | –5.7 | 3 | 2 | Ile416, His379 | Phe421, Thr414, Ile415, Phe382, Ile378 |
| Levofloxacin | –5.7 | 1 | 2 | Ile416, His379 | Phe421, Ile378, Phe382, Ile415, Thr414, |
| Moxifloxacin | –6.4 | 3 | 2 | Ala404, Thr414 | Asp 413, Lys401, Leu412, Asp405, Val410, Leu411 |
| Norfloxacin | –6.3 | 2 | 3 | His379, Ile416 | Ile378, Phe382, Thr414, Ile415, Phe421 |
| Ofloxacin | –6.6 | 4 | 2 | Arg331, Leu395 | Asn339, Glu384, Leu381, Glu342, Ile335, Asp338 |
| 3QP1 | |||||
| Ciprofloxacin | –5.6 | 7 | 3 | Ser53, Glu54, Ala57 | Pro52, Arg159, Arg163, Gly158, Arg55 |
| Levofloxacin | –6.5 | 2 | 2 | Gly105, Arg10 | Met9, Pro176, Gln180, His177, Ala144 |
| Moxifloxacin | –6.3 | 2 | 3 | Gly136, Ser137, Arg159 | Glu160, Pro52, Ala157, Arg55, Met135, Gly134, |
| Norfloxacin | –5.4 | 6 | 3 | Arg159, Ser137, Gly134 | Arg55, Glu54, Ser53, Pro52, Gly158, |
| Ofloxacin | –6.3 | 2 | 3 | Arg159, Gly136, Ser137 | Gly134, Arg55, Gly158, Ala157, Pro52, Glu54 |
Fig. 2.
3D interaction and H, non-H bonding interactions of D) moxifloxacin (pose 2) E) ciprofloxacin (pose 8) and F) levofloxacin (Pose 2) inside binding sites of transcriptional regulator 3QP1
Fig. 3.
3D interaction and H, non-H bonding interactions of G) omeprazole (pose 1) H) esomeprazole (pose 1) and I) pantoprazole (Pose 1) inside binding sites of transcriptional regulator 4BXI.
Table II
Docking score, H and non H-bonding interactions of tested PPI’s.
| Compound | Binding free energy ΔG (kJ mol−1) | Pose rank | No. of H bonds | H bond interaction residues | Other interaction residues |
|---|---|---|---|---|---|
| 4BXI | |||||
| Dexlansoprazole | –6.1 | 4 | 2 | Lys289, Lys294 | Glu286, Leu288, Ile313, Ile297, Ile301, Ile285 |
| Esomeprazole | –5.8 | 1 | 1 | Lys401 | Phe386, His379, Ile378, IL3375, Ile416, Phe382 |
| Lansoprazole | –6.5 | 2 | 1 | Asp405 | Lys401, Ala404, Asp408, Val410, Ala407, Leu411, Leu412, Leu 397 |
| Omeprazole | –5.4 | 7 | 2 | Leu412, Thr414 | Val410, Asp405, Ala404, Phe382, Leu397, Lys397, Lys401, Leu411 |
| Pantoprazole | –6.0 | 1 | 1 | His 379 | Phe386, Lys401, Phe382, Ile378, Phe421, Ile416 |
| Rabeprazole | –5.7 | 2 | 2 | Thr414, Lys401 | Phe382, Gln383, Phe386, Leu412, Asp413 |
| 3QP1 | |||||
| Dexlansoprazole | –5.7 | 8 | 3 | Glu112, Ser137, Thr131 | Lys 124, Asn116, Phe 115, Ile127, Gly136, Arg159 |
| Esomeprazole | –5.9 | 3 | 4 | Gln95, Arg101, Leu72, Asn64 | Ala94, Ile69, Leu100, Gln70, Arg71, Gln68 |
| Lansoprazole | –6.2 | 1 | 1 | Met30 | Glu26, Ile34, Glu39, His33, His29 |
| Omeprazole | –6.0 | 2 | 4 | Arg101, Leu72, Gln95, Asn64 | Gln68, Ile69, Leu100, Ala94, Gln70, Arg71, |
| Pantoprazole | –6.2 | 1 | 4 | Leu72, Arg101, Asn64, Gln95 | Gln70, Ala94, Ile69, Leu100, |
| Rabeprazole | 2 | 3 | Arg101, Asn64, Gln95 | Gln66, Ile69, Leu72, Leu100, Ala94, Gln68 | |
Fig. 4.
3D interaction and H, non-H bonding interactions of J) omeprazole (pose 5) K) esomeprazole (pose 3) and L) pantoprazole (Pose 1) inside binding sites of transcriptional regulator 3QP1.
Table III
Determination of minimum inhibitory concentration MIC (μg/ml) of tested compounds.
| Sample | Staphylococcus epidermidis | Staphylococcus aureus |
|---|---|---|
| Omeprazole | > 64 | 3.9 |
| Esomeprazole | > 64 | > 64 |
| Pantoprazole | > 64 | > 64 |
| Dexlansoprazole | > 64 | > 64 |
| Lansoprazole | > 64 | > 64 |
| Rabeprazole | > 64 | > 64 |
| Ofloxacin | 3.9 | 1.9 |
| Ofloxacin/Omeprazole | 3.9 | 3.9 |
| Ofloxacin/Esomeprazole | 3.9 | 3.9 |
| Ofloxacin/Pantoprazole | 3.9 | 3.9 |
| Ofloxacin/Dexlansoprazole | 3.9 | 3.9 |
| Ofloxacin/Lansoprazole | 3.9 | 3.9 |
| Ofloxacin/Rabeprazole | 3.9 | 3.9 |
| Norfloxacin | 7.8 | 3.9 |
| Norfloxacin/Omeprazole | 3.9 | 3.9 |
| Norfloxacin/Esomeprazole | 3.9 | 3.9 |
| Norfloxacin/Pantoprazole | 3.9 | 3.9 |
| Norfloxacin/Dexlansoprazole | 3.9 | 3.9 |
| Norfloxacin/Lansoprazole | 3.9 | 3.9 |
| Norfloxacin/Rabeprazole | 3.9 | 3.9 |
| Moxifloxacin | 3.9 | 3.9 |
| Moxifloxacin/Omeprazole | 3.9 | 3.9 |
| Moxifloxacin/Esomeprazole | 3.9 | 3.9 |
| Moxifloxacin/Pantoprazole | 3.9 | 3.9 |
| Moxifloxacin/Dexlansoprazole | 3.9 | 3.9 |
| Moxifloxacin/Lansoprazole | 3.9 | 3.9 |
| Moxifloxacin/Rabeprazole | 3.9 | 3.9 |
| Ciprofloxacin | 0.24 | 0.24 |
| Ciprofloxacin/Omeprazole | 0.12 | 0.12 |
| Ciprofloxacin/Esomeprazole | 0.24 | 0.24 |
| Ciprofloxacin/Pantoprazole | 0.12 | 0.24 |
| Ciprofloxacin/Dexlansoprazole | 0.24 | 0.24 |
| Ciprofloxacin/Lansoprazole | 0.24 | 0.24 |
| Ciprofloxacin/Rabeprazole | 0.24 | 0.24 |
| Levofloxacin | 1.2 | 1.2 |
| Levofloxacin/Omeprazole | 0.12 | 0.48 |
| Levofloxacin/Esomeprazole | 0.24 | 15.6 |
| Levofloxacin/Pantoprazole | 0.24 | 31.25 |
| Levofloxacin/Dexlansoprazole | 0.48 | 31.2 |
| Levofloxacin/Lansoprazole | 0.24 | 31.2 |
| Levofloxacin/Rabeprazole | 0.24 | 31.2 |
Table IV
Determination of antiquorum sensing activity of tested compounds.
| Sample | Anti QS (mm) | % Violacine inhibition |
|---|---|---|
| Omeprazole | 12 ± 0.12 | 56 ± 1.4 |
| Esomeprazole | 2 ± 0.11 | 0 |
| Pantoprazole | 0 | 0 |
| Dexlansoprazole | 2 ± 0.00 | 0 |
| Lansoprazole | 0 | 0 |
| Rabeprazole | 0 | 0 |
| Ofloxacin | 14 ± 1.00 | 65 ± 1.2 |
| Ofloxacin/Omeprazole | 19 ± 1.1 | 74 ± 1.24 |
| Ofloxacin/Esomeprazole | 18 ± 1.2 | 65 ± 0.56 |
| Ofloxacin/Pantoprazole | 16 ± 0.14 | 65 ± 1.45 |
| Ofloxacin/Dexlansoprazole | 18 ± 0.12 | 70 ± 1.41 |
| Ofloxacin/Lansoprazole | 19 ± 0.25 | 69 ± 1.6 |
| Ofloxacin/Rabeprazole | 19 ± 0.25 | 68 ± 1.4 |
| Moxifloxacin | 18 ± 1.1 | 62 ± 1.2 |
| Moxifloxacin/Omeprazole | 19 ± 0.56 | 70 ± 1.02 |
| Moxifloxacin/Esomeprazole | 18 ± 0.42 | 68 ± 0.78 |
| Moxifloxacin/Pantoprazole | 18 ± 0.00 | 66 ± 0.63 |
| Moxifloxacin/Dexlansoprazole | 18 ± 0.47 | 65 ± 1.6 |
| Moxifloxacin/Lansoprazole | 20 ± 0.63 | 72 ± 2.2 |
| Moxifloxacin/Rabeprazole | 20 ± 0.00 | 70 ± 1.7 |
| Norfloxacin | 18 ± 0.23 | 72 ± 0.63 |
| Norfloxacin/Omeprazole | 18 ± 0.45 | 68 ± 2.4 |
| Norfloxacin/Esomeprazole | 18 ± 0.63 | 65 ± 1.7 |
| Norfloxacin/Pantoprazole | 20 ± 1.1 | 68 ± 1.3 |
| Norfloxacin/Dexlansoprazole | 18 ± 0.63 | 70 ± 1.21 |
| Norfloxacin/Lansoprazole | 18 ± 0.42 | 72 ± 1.36 |
| Norfloxacin/Rabeprazole | 18 ± 0.12 | 70 ± 1.24 |
| Ciprofloxacin | 14 ± 0.63 | 60 ± 1.64 |
| Ciprofloxacin/Omeprazole | 19 ± 1.1 | 75 ± 0.46 |
| Ciprofloxacin/Dexomeprazole | 16 ± 1.3 | 68 ± 1.27 |
| Ciprofloxacin/Pantoprazole | 19 ± 1.1 | 76 ± 0.61 |
| Ciprofloxacin/Omeprazole | 16 ± 0.45 | 66 ± 2.5 |
| Ciprofloxacin/Esomeprazole | 19 ± 0.62 | 76 ± 1.4 |
| Levofloxacin | 20 ± 0.63 | 72 ± 1.26 |
| Levofloxacin/Omeprazole | 20 ± 0.45 | 76 ± 1.09 |
| Levofloxacin/Esomeprazole | 20 ± 0.25 | 70 ± 1.6 |
| Levofloxacin/Pantoprazole | 20 ± 0.13 | 74 ± 0.23 |
| Levofloxacin/Dexlansoprazole | 20 ± 0.45 | 72 ± 1.56 |
| Levofloxacin/Lansoprazole | 20 ± 0.12 | 74 ± 1.20 |
| Levofloxacin/Rabeprazole | 20 ± 0.63 | 76 ± 1.36 |