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Targeting prolyl tripeptidyl peptidase from Porphyromonas gingivalis with the bioactive compounds from Rosmarinus officinalis

Ashwin Kumar Ramalingam

Ashwin Kumar Ramalingam

Department of Microbiology, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha UniversityIndia
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Ramalingam, Ashwin Kumar
, 
Smiline Girija Aseervatham Selvi

Smiline Girija Aseervatham Selvi

Department of Microbiology, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha UniversityIndia
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Selvi, Smiline Girija Aseervatham
 and 
Vijayashree Priyadharsini Jayaseelan

Vijayashree Priyadharsini Jayaseelan

Dental Research Cell (BRULAC-DRC), Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha UniversityIndia
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Jayaseelan, Vijayashree Priyadharsini
  
Jun 04, 2020
Targeting prolyl tripeptidyl peptidase from Porphyromonas gingivalis with the bioactive compounds from Rosmarinus officinalis's Cover Image
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Article Category: Technical report
Published Online: Jun 04, 2020
Page range: 197 - 203
DOI: https://doi.org/10.1515/abm-2019-0061
Keywords
© 2019 Ashwin Kumar Ramalingam et al., published by Sciendo
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Background

Complications in periodontitis and other systemic infections related to Porphyromonas gingivalis poses a serious impediment in the treatment process. This leads to the search of novel target proteins to develop newer drugs against P. gingivalis. Prolyl tripeptidyl peptidase (ptp-A) seem to be a vital protein in P. gingivalis virulence and can be a good target for the novel natural bioactive compounds.

Objectives

To explore the inhibitory potential of Rosmarinus officinalis biocompounds against the ptp-A of P. gingivalis.

Methods

Three-dimensional structure of ptp-A was retrieved from the Protein Data Bank with further optimization of both the protein and ligands. In silico inhibitory potential of the selected ligands against ptp-A was done by AutoDock 2.0 and was visualized with Biovia discovery studio visualizing tool with the assessment of the molecular properties of the ligands against ptp-A by molinspiration calculations and drug likeliness.

Results

High ptp-A inhibitory effect was observed using rosmarinic acid and luteolin with a bonding energy of −9.81 kcal/mol with 10 hydrogen bond interactions and −9.99 kcal/mol with 7 hydrogen bond interactions, respectively. Carnosic acid and p-coumaric acid showed a binding energy of −7.14 kcal/mol and −6.34 kcal/mol, respectively, with 5 hydrogen bond interactions. Molinspiration assessments showed R. officinalis compounds as the best drug candidates with the topological polar surface area scores <140 Å toward the best oral bioavailability.

Conclusion

The carnosic acid, rosmarinic acid, p-coumaric acid, and luteolin from R. officinalis seem to possess a promising inhibitory effect against ptp-A of Candida albicans suggesting ptp-A as the best target to combat P. gingivalis with further in vivo validation.

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English
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