Search

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., (© 2023 Biomedical Informatics.)

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., Competing Interests: The authors declare that there is no conflict of interests., (© 2023 Biomedical Informatics.)

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., (© 2023 Biomedical Informatics.)

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., Competing Interests: The authors declare that there is no conflict of interests., (© 2023 Biomedical Informatics.)

The high biological activity and interesting optical properties of the aza compounds is known. Therefore, it is of interest to document the molecular docking analysis data of Aza compounds with the heme-binding protein from an anaerobic, Gram-negative bacterium Tannerella Forsythia . Hence, we report the optimal binding features of Aza compounds with the heme-binding protein from Tannerella Forsythia for further consideration in drug discovery against the pathogen., Competing Interests: The authors declare that there is no conflict of interests., (© 2023 Biomedical Informatics.)

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 ., (© 2023 Biomedical Informatics.)

Diabetes is characterized by elevated blood sugar and insulin resistance. In poorly controlled or uncontrolled diabetes, persistent hyperglycemia causes oral and systemic problems. Therefore, it is of interest to evaluate biochemical indicators for oral health and diabetes using a fully automatic biochemistry analyzer which separates patient serum from blood samples. Data shows that diabetic oral complex patients showed high RBS, HbA1c, FBS, and PBSS. Thus, dental condition is linked to diabetes., Competing Interests: None declared, (© 2023 Biomedical Informatics.)

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., (© 2023 Biomedical Informatics.)

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., Competing Interests: The authors declare that there is no conflict of interests., (© 2023 Biomedical Informatics.)

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., Competing Interests: The authors declare that there is no conflict of interests., (© 2023 Biomedical Informatics.)

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., (© 2023 Biomedical Informatics.)

Periodontitis is attributed to the dental biofilm formation. Red complex organisms are a group of organisms linked with periodontal diseases. Therefore, it is of interest to identify potential targets from the red complex organisms to bind with the herbal compound resveratrol (E - 5 - (4 - hydroxy styryl) benzene 1,3 diol). We report a list of potential proteins having optimal drug like binding features with the herbal agent Resveratrol for further consideration. We used the STITCH v.5 pipeline VICMPred and VirulentPred tools to identify such targets as potential virulent factors in the red complex organisms. We considered the strains of Porphyromonas gingivalis ATCC 33277, Treponema denticola ATCC 35405 and Tannerella forsythia ATCC 43037 in the red complex pathogens for this analysis. Protein targets in the red complex organisms with optimal binding features with the herbal compound resveratrol were thus identified and reported for further consideration., (© 2020 Biomedical Informatics.)