Microcomputed tomographic evaluation of 6 NiTi files on the pericervical dentin and the smallest dentin thickness zones in mesial root canals of mandibular molars: an in vitro study.

OBJECTIVE: The aim of this study was to evaluate six files on the pericervical dentin (PCD) and the smallest dentin thickness zones (SDTZ) in mesial root canals of mandibular molars. MATERIALS AND METHODS: Sixty mandibular molars with two mesial canals and Vertucci configuration were aleatory allocated in 6 experimental groups of 10 molars and 20 root canals. Specimens were scanned before instrumentation using the SkyScan 1275 (Bruker microCT, Kontich, Belgium). Group 1 was treated with WaveOne Gold (WG), group 2 with Reciproc Blue (RB), group 3 with TRUShape (TS), group 4 with XP-endo Shaper (XP), group 5 with iRace (IR), and group 6 with TruNatomy (TN). After instrumentation, the molars were scanned again and the images recorded were reconstructed with the NRecon v.1.7 (Bruker micro-CT) and analyzed with CTAn v.1.20.8 software (Bruker micro-CT) quantifying the changes produced in the surface, volume, structure thickness, SMI, and centroids at the Pericervical Dentin area of the root canals (PCD) located from the root canal orifices at the floor of the pulp chamber to 4 mm in the apical direction, and the changes in the Smallest Dentin Thickness Zones (SDTZ) located (from the furcation to 4 mm and 7 mm in the apical direction. The data obtained were compared using Wilcoxon and ANOVA with a 5% significance level. RESULTS: XP and TN were similar in all the parameters (P >.05) at the PCD, but TN showed significant differences from WG, RB, TS, and IR (P <.05), while XP showed significant differences from WG (P <.05) in volume, surface, and structure thickness. Regarding the changes in the SDTZ, the amount of dentin removed was similar between the groups in both canals at the middle 1/3, at the cervical 1/3 for MB canals, and in ML canals for RB, TS, XP, IR, and TN (P>.05). The action of WG was significantly different from that of XP and TN in the cervical 1/3 of the ML canal (P <.05). CONCLUSIONS: XP and TN rotatory files with small taper and volume maintained better with minor changes at the PCD and SDTZ, while WG reciprocation file produced the largest change. All the files were maintained centered at the PCD, and their performances were safe with a minimal thickness higher 0.5 mm at the SDTZ, and without risk of perforation. TRIAL REGISTRATION: No clinical trials were indicated in this study. CLINICAL RELEVANCE: The choice of endodontic files is a relevant factor in the conservative performance of root canal treatments.

Permanent Porosity in the Room-Temperature Magnet and Magnonic Material V(TCNE)2.

Materials that simultaneously exhibit permanent porosity and high-temperature magnetic order could lead to advances in fundamental physics and numerous emerging technologies. Herein, we show that the archetypal molecule-based magnet and magnonic material V(TCNE)2 (TCNE = tetracyanoethylene) can be desolvated to generate a room-temperature microporous magnet. The solution-phase reaction of V(CO)6 with TCNE yields V(TCNE)2·0.95CH2Cl2, for which a characteristic temperature of T* = 646 K is estimated from a Bloch fit to variable-temperature magnetization data. Removal of the solvent under reduced pressure affords the activated compound V(TCNE)2, which exhibits a T* value of 590 K and permanent microporosity (Langmuir surface area of 850 m2/g). The porous structure of V(TCNE)2 is accessible to the small gas molecules H2, N2, O2, CO2, ethane, and ethylene. While V(TCNE)2 exhibits thermally activated electron transfer with O2, all the other studied gases engage in physisorption. The T* value of V(TCNE)2 is slightly modulated upon adsorption of H2 (T* = 583 K) or CO2 (T* = 596 K), while it decreases more significantly upon ethylene insertion (T* = 459 K). These results provide an initial demonstration of microporosity in a room-temperature magnet and highlight the possibility of further incorporation of small-molecule guests, potentially even molecular qubits, toward future applications.

Prediction of Multiple Hydrogen Ligation at a Vanadium(II) Site in a Metal-Organic Framework.

Densifying hydrogen in a metal-organic framework (MOF) at moderate pressures can circumvent challenges associated with high-pressure compression. The highly tunable structural and chemical composition in MOFs affords vast possibilities to optimize binding interactions. At the heart of this search are the nanoscale characteristics of molecular adsorption at the binding site(s). Using density functional theory (DFT) to model binding interactions of hydrogen to the exposed metal site of cation-exchanged MFU-4l, we predict multiple hydrogen ligation of H2 at the first coordination sphere of V(II) in V(II)-exchanged MFU-4l. We find that the strength of this binding between the metal site and H2 molecules can be tuned by altering the halide counterion adjacent to the metal site and that the fluoride containing node affords the most favorable interactions for high-density H2 storage. Using energy decomposition analysis, we delineate electronic contributions that enable multiple hydrogen ligation and demonstrate its benefits for hydrogen adsorption and release at modest pressures.

Metal-organic frameworks as O2-selective adsorbents for air separations.

Oxygen is a critical gas in numerous industries and is produced globally on a gigatonne scale, primarily through energy-intensive cryogenic distillation of air. The realization of large-scale adsorption-based air separations could enable a significant reduction in associated worldwide energy consumption and would constitute an important component of broader efforts to combat climate change. Certain small-scale air separations are carried out using N2-selective adsorbents, although the low capacities, poor selectivities, and high regeneration energies associated with these materials limit the extent of their usage. In contrast, the realization of O2-selective adsorbents may facilitate more widespread adoption of adsorptive air separations, which could enable the decentralization of O2 production and utilization and advance new uses for O2. Here, we present a detailed evaluation of the potential of metal-organic frameworks (MOFs) to serve as O2-selective adsorbents for air separations. Drawing insights from biological and molecular systems that selectively bind O2, we survey the field of O2-selective MOFs, highlighting progress and identifying promising areas for future exploration. As a guide for further research, the importance of moving beyond the traditional evaluation of O2 adsorption enthalpy, ΔH, is emphasized, and the free energy of O2 adsorption, ΔG, is discussed as the key metric for understanding and predicting MOF performance under practical conditions. Based on a proof-of-concept assessment of O2 binding carried out for eight different MOFs using experimentally derived capacities and thermodynamic parameters, we identify two existing materials and one proposed framework with nearly optimal ΔG values for operation under user-defined conditions. While enhancements are still needed in other material properties, the insights from the assessments herein serve as a guide for future materials design and evaluation. Computational approaches based on density functional theory with periodic boundary conditions are also discussed as complementary to experimental efforts, and new predictions enable identification of additional promising MOF systems for investigation.

Multispecies biofilm removal by XP-endo Finisher and passive ultrasonic irrigation: A scanning electron microscopy study.

The aim was to assess the effect of XP-endo Finisher (XPF) on multispecies biofilm removal, in comparison with passive ultrasonic irrigation (PUI) and conventional syringe irrigation (CSI), by scanning electron microscope (SEM). Fifty mandibular first premolars were instrumented, longitudinally sectioned. The split halves were incubated for 4 days with a broth obtained from three bacteria strains: Enterococcus faecalis, Eikenella corrodens and Streptococcus anginosus. Subsequently, the re-approximated split halves were irrigated with 4% sodium hypochlorite (NaOCl) or water using CSI, and the final irrigation protocols were CSI with 4% NaOCl (CSI+4%NaOCl), PUI+4%NaOCl, XPF+4%NaOCl and CSI+water. The analysis of biofilm removal was performed using SEM images. There were no differences between PUI and XPF (P > 0.05), and both groups promoted higher biofilm removal than CSI+4%NaOCl and CSI+water groups (P < 0.05). It can be concluded the multispecies biofilm removal was significantly improved using XPF and PUI when compared to CSI.

Ambient-Temperature Hydrogen Storage via Vanadium(II)-Dihydrogen Complexation in a Metal-Organic Framework.

The widespread implementation of H2 as a fuel is currently hindered by the high pressures or cryogenic temperatures required to achieve reasonable storage densities. In contrast, the realization of materials that strongly and reversibly adsorb hydrogen at ambient temperatures and moderate pressures could transform the transportation sector and expand adoption of fuel cells in other applications. To date, however, no adsorbent has been identified that exhibits a binding enthalpy within the optimal range of -15 to -25 kJ/mol for ambient-temperature hydrogen storage. Here, we report the hydrogen adsorption properties of the metal-organic framework (MOF) V2Cl2.8(btdd) (H2btdd, bis(1H-1,2,3-triazolo[4,5-b],[4',5'-i])dibenzo[1,4]dioxin), which features exposed vanadium(II) sites capable of backbonding with weak π acids. Significantly, gas adsorption data reveal that this material binds H2 with an enthalpy of -21 kJ/mol. This binding energy enables usable hydrogen capacities that exceed that of compressed storage under the same operating conditions. The Kubas-type vanadium(II)-dihydrogen complexation is characterized by a combination of techniques. From powder neutron diffraction data, a V-D2(centroid) distance of 1.966(8) Å is obtained, the shortest yet reported for a MOF. Using in situ infrared spectroscopy, the H-H stretch was identified, and it displays a red shift of 242 cm-1. Electronic structure calculations show that a main contribution to bonding stems from the interaction between the vanadium dπ and H2 σ* orbital. Ultimately, the pursuit of MOFs containing high densities of weakly π-basic metal sites may enable storage capacities under ambient conditions that far surpass those accessible with compressed gas storage.

Micro-computed Tomographic Assessment and Comparative Study of the Shaping Ability of 6 Nickel-Titanium Files: An In Vitro Study.

INTRODUCTION: This research studies and compares the shaping ability of WaveOne Gold (WG; Dentsply Tulsa Dental Specialties, Tulsa, OK), the Reciproc Blue (RB; VDW, Munich, Germany), TRUShape (TS, Dentsply Tulsa Dental Specialties), XP-endo Shaper (XP; FKG, La Chaux-de-Fonds, Switzerland), iRace (IR, FKG), and TruNatomy (TN; Dentsply Sirona, Ballaigues, Switzerland) in the preparation of moderately curved canals and using micro-computed tomographic technology. METHODS: Sixty lower molars with 2 mesial canals were randomly distributed into 6 groups of 10 molars and 20 canals per group (n = 20). Specimens were scanned before and after preparation using the SkyScan 1275 (Bruker microCT, Kontich, Belgium). Group 1 was treated with WG, group 2 with RB, group 3 with TS, group 4 with XP, group 5 with IR, and group 6 with TN. After instrumentation, researchers quantified the changes produced in the canal geometry in terms of surface, volume, structure thickness, surface convexity index, structure model index, percentage of surface touched, and centroids. Wilcoxon and analysis of variance tests were performed to compare the values before and after preparation and the differences between groups. The significance level was established at 5%. RESULTS: There were no significant differences between WG and RB (P > .05) and between TN and XP (P > .05). TN had significant differences with WG, RB, TS, and IR (P < .05). All the files produced similar apical transportation (P > .05). CONCLUSIONS: WG and RB and TN and XP had similar shaping effectivity. TS and WG touched the highest percentages of canal surfaces (81% and 73%, respectively) but produced the biggest changes in the canal anatomy. TN and XP better kept the canal anatomy, but TN touched the lowest percentage of canal surface (50%). All the files used were able to clean and to shape moderately curved canals with minimal apical transportation.

Cutting efficiency of heat-treated nickel-titanium single-file systems at different incidence angles.

Cutting efficiency of Reciproc R25 (REC) and Reciproc blue R25 (REB) at different inclinations was evaluated. Sixty new files were tested at 90°, 70° and 45° of inclination in relation to the sample (n = 10), using a customised machine. All files were activated in reciprocation against standardised gypsum blocks for 120 s. Cutting efficiency was determined by measuring the block weight loss with an analytical balance and measuring the length of the block surface cut using a digital calliper. Data were statistically analysed (two-way ANOVA, Bonferroni t-test) with the significance level set at P < 0.05. There was no difference for REC among the tested angles. REB had no statistical difference between 90° and 70°; however, its cutting efficiency significantly increased at 45°. There was a significant difference between REC and REB at 45° only. Under these conditions, increased file inclination to 45° and blue heat treatment improved cutting efficiency of reciprocating files.

Selective nitrogen adsorption via backbonding in a metal-organic framework with exposed vanadium sites.

Industrial processes prominently feature π-acidic gases, and an adsorbent capable of selectively interacting with these molecules could enable important chemical separations1-4. Biological systems use accessible, reducing metal centres to bind and activate weakly π-acidic species, such as N2, through backbonding interactions5-7, and incorporating analogous moieties into a porous material should give rise to a similar adsorption mechanism for these gaseous substrates8. Here, we report a metal-organic framework featuring exposed vanadium(II) centres capable of back-donating electron density to weak π acids to successfully target π acidity for separation applications. This adsorption mechanism, together with a high concentration of available adsorption sites, results in record N2 capacities and selectivities for the removal of N2 from mixtures with CH4, while further enabling olefin/paraffin separations at elevated temperatures. Ultimately, incorporating such π-basic metal centres into porous materials offers a handle for capturing and activating key molecular species within next-generation adsorbents.

TRUShape Versus XP-endo Shaper: A Micro-computed Tomographic Assessment and Comparative Study of the Shaping Ability-An In Vitro Study.

INTRODUCTION: The aim of this study was to evaluate and compare the shaping ability of XP-endo Shaper (XP; FKG Dentaire, La Chaux-de-Fonds, Switzerland) and TRUShape (TS; Dentsply/Tulsa Dental Specialties, Tulsa, OK) during the preparation of moderated curved root canals using micro-computed tomographic imaging. METHODS: Twenty human maxillary premolars with 2 roots were randomly separated into 2 groups of 10 teeth, which were scanned before and after root canal preparation using the SkyScan 1275 X-ray microtomograph (Bruker micro-CT, Kontich, Belgium) at a nominal resolution of <4 µm. Premolars and irrigant were maintained at 37° before and during preparation; group 1 was treated using XP and group 2 with TS. After preparation, researchers measured the amount of dentin removed, untreated superficies of canal walls, root canal volume, degree of canal transportation, and centering ability. Values of central tendency and dispersion were calculated using Statgraphics Centurion XV software (StatPoint Technologies, Inc, Warrenton, VA); means and median were compared using the Mann-Whitney-Wilcoxon test. The level of significance was set at 5% (P < .05). RESULTS: No significant statistical differences were observed between the 2 groups in shaping ability, untreated superficies of canal walls, degree of canal transportation, and centering ability (P > .05). CONCLUSIONS: Instrumentation of moderately curved root canals using the XP single file and the TS file system were equally effective. XP and TS maintained the original anatomy of the root canals and showed a similar percentage of untreated canal walls, centered ability, and minimal apical transportation.

Effectiveness of different disinfection techniques of the root canal in the elimination of a multi-species biofilm.

BACKGROUND: The purpose of the study was to evaluate the effectiveness of different root canal disinfection techniques in the elimination of a multi-species biofilm from inside the root canal. MATERIAL AND METHODS: Fifty mandibular first premolars were used in the present study, standardized to 11mm of root length, and instrumented with a reciprocation system Reciproc, (VDW GmbH, Munich, Germany) to a #50. Longitudinally sectioned halves of the roots were obtained and washed with NaOCl 4%, EDTA 17% and 5% sodium thiosulfate, and sterilized by autoclaving for 15 minutes at 121°C. A multi-species biofilm broth was developed with three strains of bacteria under laboratory conditions: Enterococcus faecalis ATTC 29212, Eikenella corrodens ATTC 23834, Streptococcus anginosus ATTC 33397. Roots were autoclaved and transferred to the broth for 4 days and then were subjected to either disinfection with sodium hypochlorite 4% and XP-endo Finisher (FKG Dentaire, La Chaux-de-Fonds, Switzerland) or chlorhexidine 2% with and without activation with XP-endo Finisher (FKG Dentaire, La Chaux-de-Fonds, Switzerland). RESULTS: The evaluations of the biofilm elimination showed results that indicate that the 4% sodium hypochlorite group with positive pressure irrigation presented significant differences with the group that had irrigation with sodium hypochlorite activated with XP-endo Finisher and the chlorhexidine groups to 2% (P<0.05). CONCLUSIONS: Chlorhexidine 2% activated with the XP-endo Finisher does not exert elimination or improved cleaning effect on the multi-species biofilm. Activation of sodium hypochlorite 4% improved the elimination of the multi-species biofilm. Key words:Biofilm, multispecies, chlorhexidine, sodium hypochlorite.

Oxygen activation at a dicobalt centre of a dipyridylethane naphthyridine complex.

The mechanism of oxygen activation at a dicobalt bis-µ-hydroxo core is probed by the implementation of synthetic methods to isolate reaction intermediates. Reduction of a dicobalt(iii,iii) core ligated by the polypyridyl ligand dipyridylethane naphthyridine (DPEN) by two electrons and subsequent protonation result in the release of one water moiety to furnish a dicobalt(ii,ii) center with an open binding site. This reduced core may be independently isolated by chemical reduction. Variable-temperature 1H NMR and SQUID magnetometry reveal the reduced dicobalt(ii,ii) intermediate to consist of two low spin Co(ii) centers coupled antiferromagnetically. Binding of O2 to the open coordination site of the dicobalt(ii,ii) core results in the production of an oxygen adduct, which is proposed to be a dicobalt(iii,iii) peroxo. Electrochemical studies show that the addition of two electrons results in cleavage of the O-O bond.

Effectiveness of Nd:YAG Laser on the elimination of debris and Smear Layer. A comparative study with two different irrigation solution: EDTA and QMix® in addition to NaOCl.

BACKGROUND: The aim of this study was to evaluate the effectiveness in dentin debris and smear layer removal from root canal walls using EDTA and QMix® alone and also activated with Nd:YAG laser. MATERIAL AND METHODS: 50 single-rooted teeth were instrumented and divided in 5 groups according to irrigation protocol: 17% EDTA, QMix®, Nd:YAG laser alone, and combination of 17% EDTA - Nd:YAG laser and QMix® - Nd:YAG laser. Samples were evaluated using SEM. Statistical analysis was done using Chi-Square Fisher exact test and McNemar test. RESULTS: Dentinal debris analysis showed statistically significant differences when comparing 17% EDTA vs Laser and Laser vs QMix® in combination with Laser at the apical third. The Smear Layer analysis also showed statistically significant differences at the apical third when comparing 17% EDTA vs Laser, QMix® vs QMix® in combination with Laser and Laser vs QMix® in combination with Laser. CONCLUSIONS: 17% EDTA was the most efficient irrigant showing the best results. Laser alone was not effective removing either dentinal debris or smear layer. Key words:Laser, endodontics, Smear Layer.

Irrigant flow during photon-induced photoacoustic streaming (PIPS) using Particle Image Velocimetry (PIV).

OBJECTIVES: This study aimed to compare fluid movements generated from photon-induced photoacoustic streaming (PIPS) and passive ultrasonic irrigation (PUI). MATERIALS AND METHODS: Particle Image Velocimetry (PIV) was performed using 6-µm melamine spheres in water. Measurement areas were 3-mm-long sections of the canal in the coronal, midroot and apical regions for PIPS (erbium/yttrium-aluminium garnet (Er:YAG) laser set at 15 Hz with 20 mJ), or passive ultrasonic irrigation (PUI, non-cutting insert at 30% unit power) was performed in simulated root canals prepared to an apical size #30/0.04 taper. Fluid movement was analysed directly subjacent to the apical ends of ultrasonic insert or fiber optic tips as well as at midroot and apically. RESULTS: During PUI, measured average velocities were around 0.03 m/s in the immediate vicinity of the sides and tip of the ultrasonic file. Speeds decayed to non-measureable values at a distance of about 2 mm from the sides and tip. During PIPS, typical average speeds were about ten times higher than those measured for PUI, and they were measured throughout the length of the canal, at distances up to 20 mm away. CONCLUSIONS: PIPS caused higher average fluid speeds when compared to PUI, both close and distant from the instrument. The findings of this study could be relevant to the debriding and disinfecting stage of endodontic therapy. CLINICAL RELEVANCE: Irrigation enhancement beyond needle irrigation is relevant to more effectively eradicate microorganisms from root canal systems. PIPS may be an alternative approach due to its ability to create high streaming velocities further away from the activation source compared to ultrasonic activation.

Presencia de biofilm en la superficie radicular externa asociado a periodontitis apical persistente: a propósito de dos casos / Biofilm on external root surfaces associated with persistent apical periodontitis: report of two cases

Se presentan dos casos en los cuales fue identificado biofilm en la superficie radicular externa de los dientes con periodontitis apical persistente (PAP). En el primer caso presentado, dos incisivos centrales superiores derechos con tratamientos de conductos realizados previamente y con PAP, fueron retratados y después realizada una cirugía periapical. Los ápices radiculares resecados fueron examinados y se observaron sus superficies cubiertas con un material duro similar al cálculo. El análisis histológico del tejido blando apical indicó tejido de granulación y abundantes elementos granulomatosos. Examinados ambos ápices con microscopía electrónica de barrido (MEB), se pudieron observar gruesas capas de biofilm bacteriano, en su mayoría formado por cocos, sobre el material duro que se asemeja al cálculo. En el segundo caso presentado, un primer molar superior derecho con PAP, con un tratamiento incorrecto de conductos realizado anteriormente, fue retratado y posteriormente realizada una cirugía apical. Examinada la raíz palatina mediante MEB, se identificaron gruesas capas de biofilm bacteriano, compuestas por células del tipo actinomices con forma de bastoncillos irregulares, adheridos a la superficie del material duro que se asemeja al cálculo. Los casos que se exponen a continuación, apoyan el concepto de que las infecciones persistentes periapicales de origen pulpar, en especial los casos sintomáticos, pueden estar asociadas a la presencia de biofilms adheridos a la superficie externa de la raíz, interfiriendo con la reparación apical

Two cases in which biofim was identified on the external root surface of root-filled teeth with persistent apical periodontitis (PAP) are reported. In the first case, the root canals of two maxillary right incisors with PAP were retreated and the apices were surgically resected. The resected root ends were examined and the surfaces covered with a hard calculus-like material. Histological analysis of the apical soft tissue indicated both granulation and granulomatosus elements. Scanning electron microscopy (SEM) examination showed thick layers of bacterial biofilm, mostly cocciform bacteria, on the calculus-like material. In the second case, the root canals of a maxillary left first molar with PAP, were treated and the root end of the palatal root was resected. SEM examination of the palatal root tip indentified thick layers of bacterial biofilm composed of actinomyces-like cells and irregular rod-shaped bacteria attached to the surface of a calculus-like material. The cases reported here support the concept that persistent periapical infections of pulpal origin may be associated with the presence of biofilms on the external root surface infections, causing impaired healing of the, may be associated to bacterial biofilms on external root Surface

Cyclic fatigue resistance of 3 different nickel-titanium reciprocating instruments in artificial canals.

INTRODUCTION: The purpose of this study was to evaluate the cyclic fatigue resistance of 3 different nickel-titanium reciprocating instruments. METHODS: A total of 45 nickel-titanium instruments were tested and divided into 3 experimental groups (n = 15): group 1, WaveOne Primary instruments; group 2, Reciproc R25 instruments; and group 3, Twisted File (TF) Adaptive M-L1 instruments. The instruments were then subjected to cyclic fatigue test on a static model consisting of a metal block with a simulated canal with 60° angle of curvature and a 5-mm radius of curvature. WaveOne Primary, Reciproc R25, and TF Adaptive instruments were activated by using their proprietary movements, WaveOne ALL, Reciproc ALL, and TF Adaptive, respectively. All instruments were activated until fracture occurred, and the time to fracture was recorded visually for each file with a 1/100-second chronometer. Mean number of cycles to failure and standard deviations were calculated for each group, and data were statistically analyzed (P < .05). Instruments were also observed through scanning electron microscopy to evaluate type of fracture. RESULTS: Cyclic fatigue resistance of Reciproc R25 and TF Adaptive M-L1 was significantly higher than that of WaveOne Primary (P = .009 and P = .002, respectively). The results showed no statistically significant difference between TF Adaptive M-L1 and Reciproc R25 (P = .686). Analysis of the fractured portion under scanning electron microscopy indicated that all instruments showed morphologic characteristics of ductile fracture that were due to accumulation of metal fatigue. CONCLUSIONS: No statistically significant differences were found between the instruments tested except for WaveOne Primary, which showed the lowest resistance to cyclic fatigue.

Automated Structure-Activity Relationship Mining: Connecting Chemical Structure to Biological Profiles.

Understanding the structure-activity relationships (SARs) of small molecules is important for developing probes and novel therapeutic agents in chemical biology and drug discovery. Increasingly, multiplexed small-molecule profiling assays allow simultaneous measurement of many biological response parameters for the same compound (e.g., expression levels for many genes or binding constants against many proteins). Although such methods promise to capture SARs with high granularity, few computational methods are available to support SAR analyses of high-dimensional compound activity profiles. Many of these methods are not generally applicable or reduce the activity space to scalar summary statistics before establishing SARs. In this article, we present a versatile computational method that automatically extracts interpretable SAR rules from high-dimensional profiling data. The rules connect chemical structural features of compounds to patterns in their biological activity profiles. We applied our method to data from novel cell-based gene-expression and imaging assays collected on more than 30,000 small molecules. Based on the rules identified for this data set, we prioritized groups of compounds for further study, including a novel set of putative histone deacetylase inhibitors.

Antimicrobial activity of triantibiotic paste, 2% chlorhexidine gel, and calcium hydroxide on an intraoral-infected dentin biofilm model.

INTRODUCTION: The purpose of this study was to evaluate the antimicrobial activity of calcium hydroxide, 2% chlorhexidine gel, and triantibiotic paste (ie, metronidazole, minocycline, and ciprofloxacin) by using an intraorally infected dentin biofilm model. METHODS: Forty bovine dentin specimens were infected intraorally using a removable orthodontic device in order to induce the biofilm colonization of the dentin. Then, the samples were treated with the medications for 7 days. Saline solution was used as the control. Two evaluations were performed: immediately after the elimination of the medication and after incubation in brain-heart infusion medium for 24 hours. The Live/Dead technique (Invitrogen, Eugene, OR) and a confocal microscope were used to obtain the percentage of live cells. Nonparametric statistical tests were performed to show differences in the percentage of live cells among the groups (P < .05). RESULTS: Calcium hydroxide and 2% chlorhexidine gel did not show statistical differences in the immediate evaluation. However, after application of the brain-heart infusion medium for 24 hours, 2% gel chlorhexidine showed a statistically lesser percentage of live cells in comparison with calcium hydroxide. The triantibiotic paste significantly showed a lower percentage of live cells in comparison with the 2% chlorhexidine gel and calcium hydroxide groups in the immediate and secondary (after 24 hours) evaluations. CONCLUSIONS: The triantibiotic paste was most effective at killing the bacteria in the biofilms on the intraorally infected dentin model in comparison with 2% chlorhexidine gel and calcium hydroxide.

Decreased bacterial adherence and biofilm growth on surfaces coated with a solution of benzalkonium chloride.

INTRODUCTION: Secondary biofilm formation by oral bacteria after breakdown/fracture of temporary or permanent restorations imposes a challenge to the outcome of root canal treatment. This study focuses on benzalkonium chloride (BAK) coating on dentin or polystyrene surfaces and its influence on the early adhesion and biofilm formation by oral and root canal bacteria. METHODS: Microbial adhesion and biofilm growth on surfaces coated with BAK were analyzed qualitatively with a dentin disk model and quantitatively with a mini-flow cell biofilm model. Cell viability and total biovolume were analyzed by the LIVE/DEAD technique. The repelling effect of surfaces coated with BAK was compared with NaOCl. Uncoated surfaces were used as controls. RESULTS: Scanning electron microscope images in the dentin disk model revealed that very sparse biofilms were formed on NaOCl- and BAK-coated dentin surfaces. In contrast, biofilms formed on uncoated dentin were clearly visible as numerous irregularly distributed aggregates of rods and cocci. In the mini-flow cell system, confocal laser scanning microscope analysis confirmed that biofilms formed on NaOCl- and BAK-coated surfaces showed significantly less adhesion (2 hours) and biovolume accumulation (24 and 96 hours) compared with the uncoated controls (P < .01). Furthermore, cell viability assessments showed that on uncoated controls the viability measurements were high (>89%) as well as on BAK-coated surfaces (88% viable cells). However, cell viability was significantly reduced on NaOCl-coated surfaces (59% viable cells). CONCLUSIONS: This study illustrates that surface coating with a surfactant solution containing BAK does not cause cell membrane damage but might interfere with cell mechanisms of adhesion. Investigations into the clinical utility of BAK as an antibiofilm medication are warranted.

In Vitro Antimicrobial Effect of a Cold Plasma Jet against Enterococcus faecalis Biofilms.

The hypothesis that a cold plasma jet has the antimicrobial effect against Enterococcus faecalis biofilms was tested in vitro. 27 hydroxyapatite discs were incubated with E. faecalis for six days to form a monoculture biofilm on the disc surface. The prepared substrata were divided into three groups: the negative control, the positive control (5.25% NaOCl solution), and the plasma treatment group. Resultant colony-forming unit counts were associated with observations of bacterial cell morphology changes using scanning electron microscopy (SEM). Treatment of E. faecalis biofilm with the plasma and 5.25% NaOCl for 5 min resulted in 93.1% and 90.0% kill (P < 0.0001), respectively. SEM detected that nearly no intact bacteria were discernible for the plasma-exposed HA disc surfaces. The demonstrated bactericidal effect of the plasma with direct surface contact may be due to the enhanced oxidation by the locally produced reactive plasma species.