Evaluation Of Antibacterial Potential of Oxazole Derivative of Haemagglutinin of Porphyromonas Gingivalis Using in Silico Molecular Docking and Admet Prediction
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Keywords
Periodontitis, Porphyromonas gingivalis, In-silico analysis, virulence factor, heamaglutinin, innovation
Abstract
Introduction: Porphyromonas gingivalis is known to produce a lot of virulence factors that could pave their way into the gingivae and cause tissue damage either directly or indirectly, by induction of inflammation. Hemagglutinins are also considered important virulence factors, as they can be a pathway to acquire hemin, which is necessary for bacterial growth, from erythrocytes
Materials And Methods: The 2D structures (mol)of the oxazole compounds (PJ1-PJ8) were drawn using ChemDraw and analysed using Chem3D soNware. The homology modelling of the haemagglutinin protein was done using Swiss model.The graphical user interface program AutoDock Vina was used for ligand - protein docking simulations , the docking algorithm provided with AutoDock Vina was used to search for the best docked confirmation between ligand and protein. The SwissAdme and Protox online servers was used for estimating the absorption, distribution, metabolism and excretion.Statustical analysis : ANOVA(P<0.05)
Results: The SwissADME prediction outcome showed that the isolated compounds satisfy the Lipinski’s rule of five with zero violations having molecular weight less than 500 and lipophilicity values (iLogP) values less than 5.PJ2,3 and PJ5 were better compounds as they were non carcinogenic, mutagenic, cytotoxic and non immunotoxic
Conclusion: We were able to conclude from our study that the docking scores of ligands were better than the standard control drugs that were available and is found to be as a better alternative. Compounds 2,3 were found to be better drugs in exhibiting potential inhibitory action against the haemagglutinin of P.gingivalis.
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