Evaluation of antimicrobial potential of oxazole compounds against Mfa1 virulence factor of Porphyromonas gingivalis using In silico molecular docking and ADMET predictions

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Navya Khanna
Parkavi Arumugam
Rajalakshmanan Eswaramoorthy


Periodontitis, Porphyromonas gingivalis, Molecular docking, In silico analysis, drug development


Introduction: A chronic inflammatory condition called periodontitis affects around half of adult Indians. One of the main events in the beginning and progression of periodontal disease is the colonisation of the oral cavity by the Gram-negative bacterial pathogen Porphyromonas gingivalis. Throughout the progression of the illness, P. gingivalis interacts with host cells and other bacteria through adhesive surface features known as fimbriae (pili). A new method that includes the proteolytic digestion of lipidated precursor subunits and their subsequent polymerization on the bacterial surface is used to build the P. gingivalis fimbriae. The P. gingivalis fimbriae are promising targets for anti-infective treatments to prevent or cure periodontal disease because of their extracellular assembly process and key roles in pathogenesis.
Aim: To identify potiential inhibitors of Mfa1 a virulence factor of P. gingivalis
Materials and methods: The structure of Mfa1 was predicted by the SWISS-MODEL web server and the structure was evaluated by different web tools. The structure of virulence factor of Porphyromonas gingivalis was drawn using Chem3D ultra 11.0 software. The structure of important protein virulence factors of red complex bacteria of periodontitis was determined by the SWISS-MODEL web server. The interaction study between oxazole compound and virulence factors was carried out by molecular docking using Auto dock version 4.0 software and pyDock WEB server.
Results & Discussion: The selected ligands show better interactions with the model led protein within the binding sites. Ligands NV1-4 and NV6 obey Lipinski’s rule of 5 with low toxicity profile and give better interaction score. These ligands can be validated and can be used as it has better absorption and no cytotoxicity 

Conclusion: After comparing all the ligands with each other, we can conclude that NV6 could be a potential drug inhibitor against Mfa1 in P. gingivalis in periodontitis, owing to its high LD50, inactive carcinogenic, mutagenic and immunogenic effect. It also had high hydrogen bond forming capacity.

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