Molecular docking analysis of Indole based oxadiazoles with the H-binding protein from Treponema denticola

Poojitha Kumaran; Gayathri Rengasamy; Surya Sekaran; Kavitha Sankaran; Vishnu Priya Veeraraghavan; Rajalakshmanan Eswaramoorthy

doi:10.6026/97320630019079

Molecular docking analysis of Indole based oxadiazoles with the H-binding protein from Treponema denticola

Bioinformation. 2023 Jan 31;19(1):79-84. doi: 10.6026/97320630019079. eCollection 2023.

Authors

Poojitha Kumaran¹, Gayathri Rengasamy¹, Surya Sekaran², Kavitha Sankaran¹, Vishnu Priya Veeraraghavan¹, Rajalakshmanan Eswaramoorthy²

Affiliations

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

Abstract

Treponema denticola is a gram-negative bacteria that is associated with periodontal diseases. Literature derived, six indole based oxadiazole derivatives are docked with the target Factor H binding protein (fHbp) protein. Results show better docking interaction compared to clinically proven drugs and all compounds obey Lipinski's rule of five. Hence, the compounds were inferred to be potential inhibitors for factor H binding protein of Treponema denticola.

Keywords: H-binding protein; In-silico; Indole oxadiazoles; Treponema denticola; antimicrobial agent; diazole-thiol derivatives.