Molecular docking analysis of oxazole compounds with the heme-binding protein from Porphyromonas gingivalis

Pranaw Manikandan; Vishnu Priya Veeraraghavan; Surya Sekaran; Gayathri Rengasamy; Rajalakshmanan Eswaramoorthy

doi:10.6026/97320630019105

Molecular docking analysis of oxazole compounds with the heme-binding protein from Porphyromonas gingivalis

Bioinformation. 2023 Jan 31;19(1):105-110. doi: 10.6026/97320630019105. eCollection 2023.

Authors

Pranaw Manikandan¹, Vishnu Priya Veeraraghavan¹, Surya Sekaran², Gayathri Rengasamy¹, Rajalakshmanan Eswaramoorthy²

Affiliations

¹ Department of Biochemistry, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, 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

Porphyromonas gingivalis, a peripathogen, has several methods to impede or modify the protective mechanisms of the teeth. Targeting the inhibition of the heme protein will prevent the organism from multiplying and inhibit the virulence mechanism. The literature derived oxazole compounds (1-5) were docked against the protein's active site, and the results show that the selected oxazole derivatives exhibit better interaction compared to clinically proven drugs.

Keywords: Auxotrophic bacteria; Computational analysis; Heme binding protein; In Silico,; P. gingivalis; Periodontitis.