Evaluation of antibacterial potential of oxazole derivative compounds against Mirolysin toxin of Tannerella forsythia using In silico molecular docking and Admet prediction
Main Article Content
Keywords
In silico analysis, Molecular Docking, Periodontitis, Drug designing, Mirolysin, Tanerella Forsythia
Abstract
Introduction: mirolysin is a metalloproteinase secreted by Tannerella forsythia which is associated with periodontitis. Mirolysin inhibits the classical and lectin complement pathways. contribute to excessive and sustained inflammation at the site of infection. In this study we are analyzing the antimicrobial potential of oxazole compounds against the Mirolysin toxin of T. forsythia via insilico targeting.
Materials and Methods: 7 oxazole ligands were fabricated using Chem-Draw and Chem-3D software. The structure of the receptor molecule Mirolysin was downloaded from the protein databank. The preparation of the Mirolysin protein of T. forsythia was done using Biovia discovery studio. The ligand-protein interaction was assessed via Auto-Doc Vina. The data was the input into SwissADME and PROTOX softwares to assess their efficiency, potential side effects and toxicity.
Results: The docking score of all 7 prepared drugs shows better affinity than the control groups indicating increased efficacy of the drugs. VD2, VD4, VD5, VD6, VD7 show good GI absorption. The toxicity class of all drugs were 4 and based on the hepatotoxicity, carcinogenicity, immunotoxicity, mutagenicity and cytotoxicity, it can be seen that VD2, VD5 and VD7 are relatively safer groups of drugs.
Conclusion: Based on the toxicity levels and properties of the drugs VD2, VD5 and VD7 are potential drug candidates for further development. The prepared drugs showed better properties when compared to the clinically available compounds. Thus, further development of the lead molecules will aid in better treatment regimen.
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