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Activity of Fluoroquinolones and Proton Pump Inhibitors against Resistant Oral Bacterial Biofilms, in silico and in vitro Analysis

Muhammad Kamran

Muhammad Kamran

Natural Products Research Lab (NPRL), Gomal Centre of Pharmaceutical Sciences, Faculty of Pharmacy, Gomal UniversityDera Ismail Khan, Pakistan
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Kamran, Muhammad
, 
Muhammad Raza

Muhammad Raza

Peshawar Dental College, Riphah International UniversityIslamabad, Pakistan
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Raza, Muhammad
, 
Riaz Ullah

Riaz Ullah

Medicinal Aromatic and Poisonous Plants Research Centre, College of Pharmacy, King Saud UniversityRiyadh, Saudi Arabia
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Ullah, Riaz
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Amal Alotaibi

Amal Alotaibi

Department of Basic Science, College of Medicine, Princess Nourah Bint Abdulrahman UniversityRiyadh, Saudi Arabia
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Alotaibi, Amal
, 
Ràheela Bano

Ràheela Bano

Department of Pathology, Gomal Medical CollegeDera Ismail Khan, Pakistan
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Bano, Ràheela
, 
Ali Zaman

Ali Zaman

Institute of Microbiology, Faculty of Veterinary and Animal Sciences, Gomal UniversityDera Ismail Khan, Pakistan
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Zaman, Ali
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Sadia Chaman

Sadia Chaman

Institute of Pharmaceutical Sciences, UVASLahore, Pakistan
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Chaman, Sadia
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Kashif Iqbal

Kashif Iqbal

Faculty of Pharmacy, Ibadat International UniversityIslamabad, Pakistan
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Iqbal, Kashif
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Shahid Rasool

Shahid Rasool

College of Pharmacy, University of SargodhaSargodha, Pakistan
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Rasool, Shahid
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Adnan Amin

Adnan Amin

Natural Products Research Lab (NPRL), Gomal Centre of Pharmaceutical Sciences, Faculty of Pharmacy, Gomal UniversityDera Ismail Khan, Pakistan
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Amin, Adnan
  
13 set 2024
Activity of Fluoroquinolones and Proton Pump Inhibitors against Resistant Oral Bacterial Biofilms, in silico and in vitro Analysis's Cover Image
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Categoria dell'articolo: ORIGINAL PAPER
Pubblicato online: 13 set 2024
Pagine: 329 - 342
Ricevuto: 29 mar 2024
Accettato: 02 giu 2024
DOI: https://doi.org/10.33073/pjm-2024-028
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© 2024 Muhammad Kamran et al., published by Sciendo
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

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.
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.

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
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.
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.

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.
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.

Antibiofilm assay of fluoroquinolones and PPI’s_

Sample Staphylococcus aureus Staphylococcus epidermidis
Ciprofloxacina 67 ± 1.23% 65 ± 2.1%
CIP-OMP 78 ± 2.1% 75 ± 0.48%
LEVb 74 ± 1.83% 68 ± 1.4%
LEV-OMP 82 ± 2.4% 76 ± 1.87%

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

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

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

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
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