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

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Title	Molecular docking analysis of thiazo inhibitors with the virulent factor cystalysin from Treponema denticola
Authors	*Serafina Andrew¹, Kavitha Sankaran¹, Surya Sekaran², Gayathri Rengasamy¹, Vishnu Priya Veeraraghavan¹ & Rajalakshmanan Eswaramoorthy²*
Affiliation	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
Email	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
Date	Received January 1, 2023; Revised January 30, 2023; Accepted January 31, 2023, Published January 31, 2023
Abstract	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.
Keywords	Antimicrobial agents, cystalysin, Treponema Denticola, Periodontitis, ADMET, molecular docking
Citation	Andrew *et al.* Bioinformation 19(1): 94-98 (2023)
Edited by	P Kangueane
ISSN	0973-2063
Publisher	Biomedical Informatics
License	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.