Molecular docking analysis of a virulence factor protein dentilisin from Treponema denticola with oxazole piperazine derivatives.

Dentilisin is a surface protease synthesized by the cell wall of Treponema denticola. This protein aids in the invasion of the periodontal tissue by causing infection. To identify drug molecules that have better results, homology modeling of the dentilisin protein was constructed, and molecular docking was performed with the oxazole compounds (1-6) taken from previous studies that are not yet clinically used. Data shows that compounds 1, 2, 3 show better inhibiting properties.

Molecular docking analysis of protein filamin-A with thioazo compounds.

It is of interest to document the molecular docking analysis of protein Filamin-A with thioazo compounds. The compounds 1, 3, 5, and 6 showed best molecular docking interaction as compared to the drug doxorubicin. Among the selected ligands (1-6), compound 3 shows better interaction score than doxorubicin and follows Lipinski's rule of five. Hence, it could be considered as a potential lead molecule for inhibiting protein filamin A in the treatment of oral cancer.

Molecular docking analysis of imidazole quinolines with gingipain R from Porphyromonas gingivalis.

Porphyromonas gingivalis is known to produce major virulence factor, Gingipain R that could penetrate the gingivae and cause tissue destruction. In this research we aim to target the gingipain R protein with imidazole quinoline derivatives (1-6) via insilico means. Molecular docking results show, compounds (1-6) have better affinity and amino acid interactions compared to the standard clinically proven drugs used as control group, and they obey Lipinski's rule of five and can be used as potential drug candidates to inhibit gingipain R.

Molecular docking analysis of thiazo inhibitors with the virulent factor cystalysin from Treponema denticola.

Treponema Denticola has a virulent protein called cystalysin, which causes periodontitis. Therefore, it is of interest to design efficient drug that may have fewer side effects than the present clinical drugs, considering most of them are multidrug resistant. The molecular docking analysis show that the selected thiazo derivatives (1-6) show better binding energies and amino acid interactions compared to the clinically proven drugs proving to be potential inhibitors against the protein.

Molecular docking analysis of the oral tumor target JAK STAT 3 with oxo-azo compounds.

It is of interest to identify the JAK STAT 3 signaling inhibitors to abrogate tumorigenesis in oral cancer. Hence, molecular docking was performed with known oxazole compounds (1-5) and the 3D crystal structure of JAK-1 protein from Homo sapiens (PDB ID: 3EYG). The results show that the oxo-azo derivatives showed better interactions within the binding site of proteins. We report that compounds 1, 4 and 5 optimal binding features with JAK STAT 3.

Molecular docking analysis of the tumor protein beta arrestin-1 with oxadiazole compounds.

Beta arrestins are a family of adaptor proteins that help in the regulation of signaling and trafficking of various G protein coupled receptors (GPCRs). Six oxadiazole derivatives taken from literature are analyzed for anti-cancer properties. The toxicity profiles of all the drugs were similar to Tamoxifen used as control. Data shows that compounds 2, 4, and 6 exhibited comparably significant molecular interactions with the cancerous protein for further consideration.

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

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.

Molecular docking analysis of Indole based diaza-sulphonamides with JAK-3 protein.

JAK-3 gene is a part of an important signalling pathway in oral cancer. Therefore, it is of interest to evaluate the inhibitory properties of new indole based diaza-sulphonamides compounds against JAK3 gene. Molecular docking analysis showed that among the selected compounds (1-9), the compounds 1-4 turned out to be the most potentially capable ones to be used as ant-cancer drugs. Also, they are proved to be non-toxic.

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

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.