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Molecular docking analysis of thiazo inhibitors with the virulent factor cystalysin from Treponema denticola



Serafina Andrew1, Kavitha Sankaran*1, Surya Sekaran2, Gayathri Rengasamy1, Vishnu Priya Veeraraghavan1 & Rajalakshmanan Eswaramoorthy*2



1Department of Biochemistry, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai-600077; 2Department of Biomaterials (Green lab), Saveetha Dental College and Hospital, Saveetha Institute of Medical and Technical Science (SIMATS), Saveetha University, Chennai-600077; Corresponding authors




Serafina Andrew E-mail: 152101049.sdc@saveetha.com

Kavitha Sankaran - E-mail: kavithas.sdc@saveetha.com

Surya Sekaran - E-mail: suryas.sdc@saveetha.com

Gayathri Rengasamy - E-mail: Gayathri.sdc@saveetha.com

Vishnu Priya Veeraraghavan - E-mail: vishnupriya@saveetha.com

Rajalakshmanan Eswaramoorthy - E-mail: rajalakshmanane.sdc@saveetha.com


Article Type

Research Article



Received January 1, 2023; Revised January 30, 2023; Accepted January 31, 2023, Published January 31, 2023



Treponema Denticola has a virulent protein called cystalysin, which causes periodontitis. Therefore, it is of interest to design efficient drug that may have fewer side effects than the present clinical drugs, considering most of them are multidrug resistant. The molecular docking analysis show that the selected thiazo derivatives (1-6) show better binding energies and amino acid interactions compared to the clinically proven drugs proving to be potential inhibitors against the protein.



Antimicrobial agents, cystalysin, Treponema Denticola, Periodontitis, ADMET, molecular docking



Andrew et al. Bioinformation 19(1): 94-98 (2023)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.