Synthesis, characterization of a novel molecule containing imine group, investigation of its quantum chemical, molecular docking and ADME properties.

In this study, a novel Schiff base, 2-[(4-dimethylamino-benzylidene)-amino]-3-(4-hydroxy-phenyl)-propionic acid (DMAT) was synthesized as a result of the condensation reaction of N,N-dimethylamino benzaldehyde and L-tyrosine. The structure of the molecule obtained was characterized by 1H- and 13C-NMR, FTIR, UV-Vis spectroscopy and elemental analysis. Density functional theory (DFT) was used to calculate the optimized geometry, vibrational wavenumbers and electronic parameters at the B3LYP level using 6-311 G(d,p) basis set. In addition, 1H- and 13C-NMR, FTIR and UV-Vis data of the DMAT molecule were calculated with the same DFT/B3LYP/6-311G(d,p) trinity and the spectra obtained from these calculations were compared to the experimental data. The interactions of the DMAT molecule with vascular endothelial growth factor receptor-2 (VEGFR-2) and ß-ketoacyl synthase (KAS III) proteins were investigated by molecular docking studies. The results obtained were then compared with the molecular docking results of the selected drug active substances Regorafenib and Isoniazid molecules. The best interaction was between DMAT-VEGFR-2 with -8.30 and -1586.97 kcal/mol binding energy and full fitness score, respectively. In addition, ADME properties of the DMAT molecule were examined and some drug-likeness, physicochemical, lipophilicity and pharmacokinetic properties of this molecule were determined. The ADME and Lipinski parameters of the DMAT molecule exhibited good drug-likeness properties.Communicated by Ramaswamy H. Sarma.

Mineral content analysis of root canal dentin using laser-induced breakdown spectroscopy.

OBJECTIVES: This study aimed to introduce the use of laser-induced breakdown spectroscopy (LIBS) for evaluation of the mineral content of root canal dentin, and to assess whether a correlation exists between LIBS and scanning electron microscopy/energy dispersive spectroscopy (SEM/EDS) methods by comparing the effects of irrigation solutions on the mineral content change of root canal dentin. MATERIALS AND METHODS: Forty teeth with a single root canal were decoronated and longitudinally sectioned to expose the canals. The root halves were divided into 4 groups (n = 10) according to the solution applied: group NaOCl, 5.25% sodium hypochlorite (NaOCl) for 1 hour; group EDTA, 17% ethylenediaminetetraacetic acid (EDTA) for 2 minutes; group NaOCl+EDTA, 5.25% NaOCl for 1 hour and 17% EDTA for 2 minutes; a control group. Each root half belonging to the same root was evaluated for mineral content with either LIBS or SEM/EDS methods. The data were analyzed statistically. RESULTS: In groups NaOCl and NaOCl+EDTA, the calcium (Ca)/phosphorus (P) ratio decreased while the sodium (Na) level increased compared with the other groups (p < 0.05). The magnesium (Mg) level changes were not significant among the groups. A significant positive correlation was found between the results of LIBS and SEM/EDS analyses (r = 0.84, p < 0.001). CONCLUSIONS: Treatment with NaOCl for 1 hour altered the mineral content of dentin, while EDTA application for 2 minutes had no effect on the elemental composition. The LIBS method proved to be reliable while providing data for the elemental composition of root canal dentin.

Interaction of backfilling techniques and MTA plugs with additives: Fracture strength and adaptation analyses.

The aims were to evaluate the effects of different additives on the adaptation of mineral trioxide aggregate (MTA) plugs before and after different backfilling techniques and analyze the interference of filling procedures on the fracture resistance of simulated immature teeth. The apical parts of 60 teeth were filled with MTA mixed with distilled water (DW), propylene glycol (PG) or calcium chloride (CaCl2) and backfilled with cold lateral condensation (CLC) or warm vertical compaction (WVC). The specimens were subjected to adaptation analysis and fracture testing. CaCl2 addition resulted in poor marginal adaptation, while PG addition significantly decreased the fracture values (p<0.05). WVC technique negatively affected the marginal adaptation of MTA-CaCl2 plugs and decreased the fracture values of teeth with MTA-PG plugs (p<0.05). Mixing MTA with DW can be recommended as apical plug when the remaining root canal space is going to be filled with either CLC or WVC techniques.

Effect of Post Space Preparation on Apical Obturation Quality of Teeth Obturated with Different Techniques: A Micro-computed Tomographic Study.

INTRODUCTION: The purpose of this study was to evaluate the obturation quality of root canals filled with different techniques and to determine whether post space preparation had an effect on the quality of apical obturation using micro-computed tomographic (micro-CT) imaging. METHODS: The root canals of 30 human mandibular premolar teeth were instrumented, and the specimens were divided into 3 groups according to the obturation technique used: cold lateral compaction (CLC), warm vertical compaction (WVC), or single-cone (SC) techniques. The specimens were stored at 37°C and 100% humidity for 1 week. Then, the coronal root filling material was removed in order to create a post space. Micro-CT scans were performed before and after post space preparation for the volumetric analysis of voids and filling materials. Data were analyzed using repeated-measures analysis of variance and Bonferroni tests. RESULTS: The CLC and SC groups showed a significantly greater percentage volume of voids than the WVC group (P < .05), whereas no significant difference was found between the CLC and SC groups before and after post space preparation (P > .05). The post space preparation caused a significant increase in the percentage volume of voids in the CLC and SC groups (P < .05). No significant difference was detected in the percentage volume of voids in the WVC group after post space preparation (P > .05). CONCLUSIONS: No root fillings were void free. The WVC group presented the best obturation quality. The post space preparation negatively influenced the apical integrity of the filling materials in the CLC and SC groups, whereas it had no significant effect in the WVC group.

Final Irrigation Regimens Affect Fracture Resistance Values of Root-filled Teeth.

INTRODUCTION: The purpose of this study was to compare the effect of different final irrigation solutions on fracture resistance values (FRVs) of endodontically treated teeth. METHODS: Eighty extracted decoronated human incisors were used. Ten randomly selected roots were used as the negative control group. The remaining roots were prepared by the ProTaper system (Dentsply Maillefer, Ballaigues, Switzerland) up to F2. Ten prepared roots were selected as the positive control. The other prepared roots were divided into 6 (n = 10) groups according to the final irrigation solution used: 5 mL saline, 17% EDTA, EDTA with a surfactant (REDTA), chlorhexidine, QMix (Dentsply Tulsa Dental Specialties, Tulsa, OK), and BioPure MTAD (Dentsply Tulsa Dental Specialties). In all groups, the final irrigation was performed for 1 minute except for the BioPure MTAD group; in this group, it was applied for 5 minutes according to the manufacturer's instructions. The specimens were filled with a single gutta-percha cone and AH 26 sealer (Dentsply, De Trey, Konstanz, Germany). After being stored under 37 °C and 100% humidity for a week, the specimens were loaded in a vertical direction at 1 mm/min speed until they were vertically fractured. The results were analyzed by the Kruskal-Wallis and Siegel Castellan tests. RESULTS: The negative control group showed the highest FRV. There were statistically significant differences between the negative and positive control groups (P < .05). Specimens irrigated with REDTA and QMix showed a higher FRV compared with the positive control group (P < .05). Specimens exposed to chlorhexidine and BioPure MTAD showed a lower FRV compared with the negative control group (P < .05). CONCLUSIONS: Root canal preparation weakens the tooth. The final irrigation regimen has an impact on the FRV. A short time exposure to irrigation solutions (REDTA and QMix) that include surfactants probably contributed to the higher FRV, instead of a long time exposure as done with BioPure MTAD.

Evaluation of the Bond Strength and Fracture Resistance of Different Post Systems.

AIM: To compare the bond strength and the fracture resistance of different post systems. MATERIALS AND METHODS: Endodontically treated 60 mandibular incisor and 60 mandibular premolar teeth were used for the bond strength and fracture resistance test respectively. For each test, three groups (n = 20) were formed according to the posts used zirconia posts (ZR post), individually formed glass fiber reinforced composite posts with an (Interpenetrating Polymer Network-IPN post) and cast metal posts. Then groups were randomly assigned into two subgroups according to the post design: 1-parallel sided and 2-tapered (n = 10/group). All posts were luted with a self-adhesive luting agent. For push-out test two 1 mm thick horizontal root sections were obtained and subjected to push-out test. For fracture resistance test, the specimens were loaded vertically at 1 mm/min crosshead speed. The push out test data were analyzed with Kruskal-Wallis and Dunn's test. Analysis of variance (ANOVA) and Tukey significant difference tests were used to compare the fracture resistance. RESULTS: Cast metal posts showed the highest retention (p < 0.05); however, IPN and zirconia posts showed similar results. No significant difference was found between parallel sided or tapered designs of post groups in terms of bond strength (p > 0.05). In terms of fracture resistance, IPN post groups showed lowest fracture resistance (p < 0.05). No significant difference was found between parallel sided or tapered posts in terms of fracture resistance, except zirconia post (p > 0.05). There was no relationship between the bond strength and fracture resistance of the post systems (r = - 0.015, p > 0.700). CONCLUSION: Post type had effect both on the fracture resistance and retention of the posts used. However, post design had effect only on the fracture resistance of the post systems. CLINICAL SIGNIFICANCE: Superficial treatment of the post used can improve the retention of post systems.

Retreatability of Root Canals Obturated Using Gutta-Percha with Bioceramic, MTA and Resin-Based Sealers.

INTRODUCTION: The aim of this study was to evaluate the retreatability of root canals obturated with gutta-percha (GP) and three different endodontic sealers [iRoot SP (bioceramic sealer), MTA Fillapex (MTA-based sealer) and AH-26 (epoxy resin-based sealer)] using the ProTaper Universal Retreatment (PTR) system. METHODS AND MATERIALS: Forty extracted single-rooted human teeth were prepared with universal ProTaper files up to F4 (40/0.06). Specimens were randomly divided into four groups according to obturation technique/material: single-cone GP/AH-26, lateral compaction of GP/AH-26, single-cone GP/iRoot SP, and single-cone GP/MTA Fillapex. Root fillings were removed with PTR. The time taken to reach the working-length (TWL) was recorded. Roots were longitudinally sectioned and each half was evaluated using a stereomicroscope. Three observers scored each third of all specimen. Obtained data were analyzed using the Kruskal-Wallis, Mann-Whitney U, Welch and Games-Howell tests. The level of significance was set at 0.05. RESULTS: In single-cone GP/MTA Fillapex group the TWL was significantly shorter. The remnant of filling material in the apical and middle thirds of groups was similar and higher than the coronal thirds. CONCLUSION: None of the tested sealers were completely removed from the root canal system.

Influence of cement type and thickness on polyfiber post adhesion.

INTRODUCTION: To evaluate the effect of two different post space diameters and related resin cement film thicknesses on the bond strength of a polyfiber post. MATERIALS AND METHODS: A total of 48 premolars were randomly divided into two according to the post space diameter: 1.1 mm and 1.5 mm. Then each group was divided into three sub-groups according to luting cement used: RelyX U100, Panavia F2.0/ED primer, Clearfil SA cement. Spirapost was then luted into the canal using luting cements. Two slices were obtained from each root specimen. Push-out tests were performed. Data was analyzed with Kruskal-Wallis and Connover post-hoc and Mann-Whitney U-test (P < 0.05). RESULTS: Push-out bond strength was found to vary significantly according to type of adhesive system and post space diameter size (P < 0.05). The self-adhesive resin cement RelyX U100 had significantly higher bond strengths compared with the other adhesive system (P < 0.05). The self-etch adhesive system (Panavia F2.0) showed significantly lower bond strengths compared with the other systems (P < 0.05). There was a significant interaction between the luting systems and post space diameter (P < 0.05). CONCLUSION: The increases in post space diameter significantly reduced the bond strength of Spirapost to root dentine for both groups.

Effects of dentin moisture on the push-out bond strength of a fiber post luted with different self-adhesive resin cements.

OBJECTIVES: This study evaluated the effects of intraradicular moisture on the pushout bond strength of a fibre post luted with several self-adhesive resin cements. MATERIALS AND METHODS: ENDODONTICALLY TREATED ROOT CANALS WERE TREATED WITH ONE OF THREE LUTING CEMENTS: (1) RelyX U100, (2) Clearfil SA, and (3) G-Cem. Roots were then divided into four subgroups according to the moisture condition tested: (I) dry: excess water removed with paper points followed by dehydration with 95% ethanol, (II) normal moisture: canals blot-dried with paper points until appearing dry, (III) moist: canals dried by low vacuum using a Luer adapter, and (IV) wet: canals remained totally flooded. Two 1-mm-thick slices were obtained from each root sample and bond strength was measured using a push-out test setup. The data were analysed using a two-way analysis of variance and the Bonferroni post hoc test with p = 0.05. RESULTS: Statistical analysis demonstrated that moisture levels had a significant effect on the bond strength of luting cements (p < 0.05), with the exception of G-Cem. RelyX U100 displayed the highest bond strength under moist conditions (III). Clearfil SA had the highest bond strength under normal moisture conditions (II). Statistical ranking of bond strength values was as follows: RelyX U100 > Clearfil SA > G-Cem. CONCLUSIONS: The degree of residual moisture significantly affected the adhesion of luting cements to radicular dentine.

Evaluation of the cytotoxicity of different root canal sealers on L929 cell line by MTT assay.

The purpose of this study was to evaluate the cytotoxic effects of commercially available root canal sealers [Sealite Ultra (SU), Tubli-Seal (TS), Tubli-Seal EWT (TS-EWT), Pulp Canal Sealer (PCS), Pulp Canal Sealer EWT (PCS-EWT), Endomethasone N (En N), and Apexit Plus (AP)] on L929 cells by using MTT assay. After incubation with each sealer's extract at 37°C in a humidified air atmosphere containing 5% CO(2 )for 24 h, MTT (5 mg/mL) in saline was added into each well and further incubated at 37°C for 4 h. Formazan precipitate was dissolved in a buffer containing 23% sodium dodecyl sulfate and 50% N, N-dimethylformamide (pH 4.7). Optical densities of dissolved formazan were read using a microplate spectrophotometer. AP, TS, and TS-EWT showed no cytotoxicity at any dilution tested. Other sealers exhibited some degree of cytotoxicity at the 1/4 and 1/2 dilutions. PCS-EWT and SU exerted more potent cytotoxicity at 1/2 dilution than the other sealers.

Effectiveness of a new canal brushing technique in removing calcium hydroxide from the root canal system: A scanning electron microscope study.

AIM: To evaluate the effectiveness of Canal Brush technique removal Ca(OH)(2) from the root canal system using Scanning Electron Microscope (SEM). MATERIALS AND METHODS: Eighteen teeth were instrumented up to #40 and dressed with Ca(OH)(2). Ca(OH)(2) was removed with master apical file (MAF) (Group 1, n:6) and CanalBrush technique (Group 2, n:6). Six teeth served as positive and negative controls. The roots were splited in the buccolingual direction and prepared for SEM examination. Two examiners evaluated the wall cleanliness then statistical analysis was performed by Mann-Whitney U and Friedman tests. RESULTS: Differences in cleanliness were observed between Group 1 and Group 2 in the apical thirds (P=0.002). In the coronal and middle thirds, there were no differences between the two groups. CONCLUSIONS: It is essential to re-instrument the root canal walls using instrumentation techniques while irrigating with NaOCl and EDTA combination. The Canal Brush technique results in the packing effect of the Ca(OH)(2) through to the apex.

Effects of different luting cements and light curing units on the sealing ability and bond strength of fiber posts.

This study evaluated the sealing ability and push-out bond strength of two luting cements cured with two different types of light curing units (LCU): light-emitting diode (LED) versus quartz tungsten halogen (QTH). Forty teeth were divided into four groups(n=10/group). Quartz fiber posts (D. T. Light-Post) were luted to coronal or apical section of root canals using two types of resin cements (Panavia F or RelyX) cured with either LED LCU (Elipar FreeLight II) or QTH LCU (Optilux 501). Highest push-out bond strength was exhibited by QTH-cured RelyX, which was not significantly different from LED-cured RelyX but was higher than QTH-cured Panavia F. The push-out bond strength of Panavia F did not differ with LCU type (p>0.05), but exhibited lower values than both QTH- and LED-cured RelyX. Fluid filtration test revealed that sealing ability was not influenced by luting cement type, but was significantly influenced by LCU type in favor of QTH light source: QTH-cured specimens displayed better seal than LED-cured ones (p<0.05).

Efficacy of rotary Ni-Ti retreatment systems in root canals filled with a new warm vertical compaction technique.

The aim of this study was to compare the efficacy of Mtwo, ProTaper retreatment files and Hedström files for the retreatment of root canals filled with BeeFill 2 in1 and cold lateral compaction techniques. 63 single-rooted human teeth were prepared with Mtwo rotary files to size 35/.04 and assigned into three groups (n=21/group). (1) BeeFill 2 in1/2Seal, (2) BeeFill 2 in1/AH26 and (3) laterally-compacted gutta-percha/AH26. The specimens were subgrouped according to the file system used to remove root fillings (n=7/subgroup): 1. Mtwo retreatment file, 2. ProTaper retreatment file, 3. Hedström file. Roots were split longitudinally and photographed. The time required for removal of root canal fillings and the areas of residual root filling materials were compared statistically (p<0.05). The maximum amount of remnant was observed in the Mtwo group for removal of BeeFill 2 in1/AH26. ProTaper retreatment files required less time to remove root filling material than Mtwo retreatment files and Hedström files (p<0.05). Among the tested removal systems, ProTaper retreatment files may offer the best efficiency-speed combination.

The effect of temperature and pH variations on the surface tension of EDTA solutions.

INTRODUCTION: Surface tension of a liquid is one of the major factors that affect the wetting of a solid. The reduction in surface tension could improve the contact of irrigants with the dentinal walls of the root canal system. This in vitro study was conducted to evaluate the effect of pH and temperature variations on the surface tension of EDTA solutions. METHODS: Three solutions, 17% EDTA, REDTA, and EDTA-T, were prepared and adjusted to have a pH of 5.5, 7.5, and 10.5. The surface tension of the test solutions was measured at 22 °C by the pendant drop technique, and the measurement was repeated after heating the solution at 37 °C. Differences among the experimental groups were statistically analyzed using three-way analysis of variance followed by the Bonferroni test for pair-wise comparison. RESULTS: The results of this study showed that there were significant differences in the surface tension values of solutions depending on the pH and temperature (P < .001). The surface tension level of the EDTA solution dramatically decreased when surfactant was added to the EDTA solution in both pH and temperature variations (P < .001). The increased temperature significantly altered the surface tension value at a pH of 5.5 of all EDTA solutions, at a pH of 7.5 of EDTA and REDTA solutions, and at a pH of 10.5 of only REDTA solution (P < .01). CONCLUSIONS: It was concluded that the surface tension of EDTA with and without surfactant is influenced by pH and temperature.

Effect of low-surface-tension EDTA solutions on the wettability of root canal dentin.

OBJECTIVE: This study was conducted to evaluate the effect of reducing the surface tension of ethylenediaminetetraacetic acid (EDTA) solutions on the wettability of root canal dentin. STUDY DESIGN: Forty-two extracted teeth were sectioned at the crown, and the apical third and remaining mid-root portion was bisected longitudinally. The root halves were embedded in resin blocks. The experimental groups were treated with 17% EDTA, EDTA-T, and REDTA alone or followed by 2.5% NaOCl. Surface free energies of samples were calculated by measuring contact angles. Surface tension measurements of all solutions were performed with pendant drop method. RESULTS: The addition of surfactant to the EDTA solution significantly decreased the surface tension of solutions (P < .01). Combined and single use of experimental solutions and NaOCl significantly decreased the water contact angle and increased the surface free energy of root canal dentin (P < .05). EDTA-T alone or combined with NaOCl also increased surface free energy compared with EDTA solution (P < .05). CONCLUSIONS: The use of low-surface-tensioned EDTA compounds alone or in combination with NaOCl increased the wettability of root canal dentin.

Sealing efficiency of BeeFill 2in1 and System B/Obtura II versus single-cone and cold lateral compaction techniques.

OBJECTIVE: The objective of this study was to investigate the sealing properties of 2 warm vertical compaction techniques (BeeFill 2in1, System B/Obtura II) in comparison with single-cone and cold laterally compacted gutta-percha. STUDY DESIGN: The root canals of single-rooted human teeth were prepared by using Mtwo rotary files and divided into 4 groups (n = 10/group) with respect to the filling technique tested: Group 1, cold laterally compacted gutta-percha + AH-26; Group 2, single-cone tapered Mtwo gutta-percha + AH-26; Group 3, System B/ObturaII + AH-26; Group 4, BeeFill 2in1 + 2seal. The leakage of specimens was measured using a fluid-filtration method after 1 and 2 weeks. The data were analyzed statistically with 2-way repeated measures ANOVA (P = .05). RESULTS: After 1 week, the System B/Obtura II group showed the greatest amount of leakage(P < .05) compared with the other test groups that had similar levels of fluid conductance(P < .05). By the end of the second week, the BeeFill group yielded the greatest amount of leakage (P < .05). Compared with their 1-week values, the fluid conductance of all test groups decreased significantly (P < .05). CONCLUSION: The apical sealing efficiency of System B/Obtura II and BeeFill were inferior to the other obturation techniques after 2-week fluid conductance testing in vitro.

Microleakage evaluation of roots filled with different obturation techniques and sealers.

OBJECTIVE: The aim of this study was to compare the apical seal of the Single-cone ProTaper gutta-percha technique and the lateral compaction technique in combination with 3 sealers (AH-26, Apexit, and Sealite-Ultra). STUDY DESIGN: Seventy extracted single-root teeth were used. Root canals were prepared with ProTaper rotary instruments. Six groups were formed: (I) Single-cone ProTaper gutta-percha with AH-26; (II) lateral compaction technique with AH-26; (III) Single-cone ProTaper gutta-percha with Apexit; (IV) lateral compaction technique with Apexit; (V) Single-cone ProTaper gutta-percha with Sealite-Ultra; and (VI) lateral compaction technique with Sealite-Ultra. The fluid conductance of each specimen was measured after the 7th and 30th days using a fluid filtration method. RESULTS: When lateral compaction was performed, all sealers showed similar levels of leakage (P > .05). Using the single-cone technique, Sealite-Ultra showed more leakage than the others (P < .05). Comparing filling techniques, there was a significant difference only in the Sealite-Ultra groups (P < .05). CONCLUSION: Single-cone ProTaper gutta-percha and lateral compaction techniques showed similar sealing effect.

Species of Heterodera cysts in cereal fields in Flanders.

Heterodera is a genus of cyst-forming nematodes, including the cereal cysts which can provoke yield reductions in grain crops. As little is known about the occurrence of these cysts in Belgian grain fields, a survey was organized, starting in Flanders. Soil samples were taken from 50 fields where cereals are grown in rotation with mainly beet, potato and vegetables. Cysts were extracted from the 112 samples and 10 individuals per sample were identified up to species level by morphometrical and morphological observations. The beet cyst nematode, Heterodera schachtii, was found in 34 fields (56%) at infestation levels varying from 0.6 to 1322 cysts/kg soil. Other Heterodera species (e.g. H. trifolii, H. mani) were found in low numbers and sometimes in mixtures with H. schachtii, but no cereal cysts were detected. This survey confirms that beet cyst nematodes are a problem in Flanders. The few cereal cysts that might be present were perhaps not detected due to the few individuals that were identified. For this reason, molecular identification tools which allow fast and accurate identification of Heterodera species would be very useful. It could be interesting to find out why cereal cysts are suppressed in our regions and to expand the survey to the Walloon region where more cereals are grown.