ProTect: a hybrid deep learning model for proactive detection of cyberbullying on social media.

The emergence of social media has given rise to a variety of networking and communication opportunities, as well as the well-known issue of cyberbullying, which is continuously on the rise in the current world. Researchers have been actively addressing cyberbullying for a long time by applying machine learning and deep learning techniques. However, although these algorithms have performed well on artificial datasets, they do not provide similar results when applied to real-time datasets with high levels of noise and imbalance. Consequently, finding generic algorithms that can work on dynamic data available across several platforms is critical. This study used a unique hybrid random forest-based CNN model for text classification, combining the strengths of both approaches. Real-time datasets from Twitter and Instagram were collected and annotated to demonstrate the effectiveness of the proposed technique. The performance of various ML and DL algorithms was compared, and the RF-based CNN model outperformed them in accuracy and execution speed. This is particularly important for timely detection of bullying episodes and providing assistance to victims. The model achieved an accuracy of 96% and delivered results 3.4 seconds faster than standard CNN models.

Remineralization Effect of Zamzam Water on Initial Artificial Carious Lesion of Permanent Teeth.

INTRODUCTION: Chemical testing showed that Zamzam water is completely safe to drink and has health benefits due to its high percentage of sodium, calcium, magnesium, and many other minerals. The purpose of this study was to evaluate the remineralization effect of Zamzam water on extracted premolars using the Vickers Microhardness test. METHODS: Teeth samples (N=40) with artificially induced carious lesions were divided randomly into four groups: Study group (I) treated with agitated Zamzam water (n=10), study group (II) treated with non-agitated Zamzam water (n=10), control positive group (III) treated with sodium fluoride (n=10), and control negative group (IV) treated with deionized water (n=10). Teeth were subjected to microhardness testing before and after artificial demineralization and after remineralization treatment within the four groups. RESULTS: Following treatment with different solutions in both study and control groups, there was an increase in microhardness after remineralization but with varying degrees. The highest increase in microhardness was shown after remineralization with sodium fluoride followed by agitated Zamzam water. CONCLUSION: Zamzam water with agitation causes an increase in the microhardness of the enamel surface after demineralization. Zamzam water is an effective remineralizing agent in initial carious lesions, and its efficacy is comparable to that of sodium fluoride.

Clinical Outcomes and Global Health After Joint Debridement in Adult-Onset Septic Arthritis: A Prospective Observational Study.

PURPOSE: Despite several reports on risk factors for septic arthritis (SA) in adults, the outcomes on quality of life and joint function are sparsely reported. This study aimed to investigate the quality of life and joint function in adult patients treated for SA. METHODS: This prospective observational study enrolled clinically diagnosed adult SA patients and estimated Euroqol 5-dimension 5 levels (EQ-5D-5L) questionnaire, Euroqol Visual Analog Scale (EQ-VAS) and a validated tool for joint function at 1, 3, 6 and 12 months after debridement. RESULTS: Twenty seven patients (20 males/7 females) with 21 knees, four shoulders, and two elbows were evaluated. The mean age of the cases was 51(± 13.00) years. Three cases sustained mortality. EQ-5D-5L (P < 0.01) and EQ-VAS (P < 0.01) scores improved significantly between all time frames. Mean Knee society (P < 0.01), Shoulder QuickDASH, and Mayo elbow scores improved at all time frames. There was no difference in primary outcomes between early (< 14 days) and late (14 days or more) presentation. There was no difference in primary outcome measures between confirmed and suspected SA. Fifteen patients could ambulate without support, while 6 needed some support for walking at 1 year. CONCLUSION: Improved outcomes can be expected in quality of life and joint function in adults' septic arthritis at the end of 1 year after surgical treatment; however, the effects of delay in presentation need to be investigated further. Isolation of the microorganism from an infected joint has no bearing on the outcome measures.

Optical studies of pulsed laser deposited nanostructured Pb(Zr0.52Ti0.48)O3 thin film by spectroscopic ellipsometry.

Pulsed laser deposition method was employed to grow nanostructured Pb(Zr0.52Ti0.48)O3 (PZT) thin film on Si(100) substrate. The structural and morphological properties of the thin film were investigated by X-ray diffraction (XRD) and scanning electron microscope (SEM) respectively. Optical properties of PZT thin film were studied using spectroscopic ellipsometry (SE) and a four layer model was applied. Spectra of ellipsometric parameters such as psi and delta were measured as a function of energy at room temperature. The refractive index (n), extinction coefficient (k), absorption coefficient (alpha) and the dielectric constants (epsilon(r) and epsilon(i)) of the thin film were obtained as a function of wavelength (200 to 900 nm range). The energy gap (E(g)) of the PZT thin film was estimated to be 3.65 eV. The thickness of the thin films was determined by the ellipsometric data (524 nm) and grain size is found to be in the range of 50-100 nm.

Efficacy of peracetic acid in rapid disinfection of Resilon and gutta-percha cones compared with sodium hypochlorite, chlorhexidine, and povidone-iodine.

BACKGROUND: The aim of this investigation was to compare the effectiveness of 3% sodium hypochlorite (NaOCl), 2% chlorhexidine, 1% peracetic acid, and 10% povidone-iodine in the rapid disinfection of Resilon (Pentron Clinical Technologies, LLC, Wallingford, CT) and gutta-percha cones contaminated with Enterococcus faecalis and Bacillus subtilis. METHODS: Two hundred fifty-six samples consisting of 128 gutta-percha cones and 128 Resilon cones were used in this study. The materials were tested for disinfection according to the type of solution (3% NaOCl, 2% chlorhexidine, 1% peracetic acid, or 10% povidone-iodine), the time of exposure to each solution (1 or 5 minutes), and the type of microorganisms (E. faecalis or B. subtilis). Subsequent to the disinfection, samples were placed in test tubes containing 10 mL Mueller-Hinton broth and incubated at 37°C for 7 days. All test tubes were observed at 24-hour intervals and visually checked for turbidity, signifying microbial growth. RESULTS: In this study, 1% peracetic acid showed the best results for both 1 minute and 5 minutes of disinfection, 2% chlorhexidine showed the second best results although it was statistically at par with peracetic acid, and 3% hypochlorite ranked third in disinfection; this was statistically significant when compared with peracetic acid and chlorhexidine. Disinfection by povidone-iodine was the least within all the groups for both contact times although disinfection for 5 minutes showed better results than disinfection for 1 minute for gutta-percha. CONCLUSIONS: The outcome of this study confirmed the efficacy of 1% peracetic acid and 2% chlorhexidine in the rapid disinfection of both Resilon and gutta-percha.

Spiral computed tomographic evaluation and endodontic management of a maxillary canine with two canals.

Aberrations in the root canal system can pose a considerable challenge to the endodontist during root canal treatment. These anatomical variations are more commonly seen in maxillary molars and mandibular teeth, but only a few cases have been reported with alteration in the internal canal anatomy of maxillary canine. The present report describes the diagnosis of bilateral occurrence of two root canals in maxillary canines with single root and the endodontic management of the right maxillary canine with the aid of spiral computed tomography (CT). The CT images revealed the presence of Vertucci's type-III canal configuration in the right maxillary canine. The same canal pattern was found in the contra-lateral canine, which was absolutely healthy; and also all the mandibular anterior teeth and first premolars showed bifid canal pattern.

Pulsed laser deposition and ferroelectric characterization of nanostructured perovskite lead zirconate titanate (52/48) thin films.

Perovskite lead zirconate titanate nanostructured (PZT) thin films with Zr/Ti ratio of 52/48 were deposited on Pt/TiO2/SiO2/Si(100) substrate using pulsed laser deposition method. A metal/ ferroelectric/metal (MFM) structure was used for ferroelectric property measurements, formed by depositing gold electrode on top of the film. A Nd:YAG UV laser having a wavelength of 355 nm and an energy fluence of -2.7 J/cm2 was used to deposit the film. The film was deposited on platinum (Pt) coated silicon substrate at the substrate temperature of 600 degrees C and the base vacuum of 10(-6) mbar. The scanning electron microscopy (SEM) images revealed well-crystallized films with a fine microstructure and an average grain size of - 50 nm. The ferroelectric properties of the film were studied and the results were discussed. The voltage dependent Polarization versus Electric field hysteresis measurements of PZT (52/48) pellet showed a well-defined hysteresis loop with a fairly high remnant polarization (P(r)) and low coercive field (E(c)).

Combinatorial library enumeration and lead hopping using comparative interaction fingerprint analysis and classical 2D QSAR methods for seeking novel GABA(A) alpha(3) modulators.

Selective modulators of GABA(A) alpha(3) (gamma amino butyric acid alpha(3)) receptor are known to alleviate the side effects associated with nonspecific modulators. A follow up study was undertaken on a series of functionally selective phthalazines with an ideological credo of identifying more potent isofunctional chemotypes. A bioisosteric database enumerated using the combichem approach endorsed mining in a lead-like chemical space. Primary screening of the massive library was undertaken using the "Miscreen" toolkit, which uses sophisticated bayesian statistics for calculating bioactivity score. The resulting subset, thus, obtained was mined using a novel proteo-chemometric method that integrates molecular docking and QSAR formalism termed CoIFA (comparative interaction fingerprint analysis). CoIFA encodes protein-ligand interaction terms as propensity values based on a statistical inference to construct categorical QSAR models that assist in decision making during virtual screening. In the absence of an experimentally resolved structure of GABA(A) alpha(3) receptor, standard comparative modeling techniques were employed to construct a homology model of GABA(A) alpha(3) receptor. A typical docking study was then carried out on the modeled structure, and the interaction fingerprints generated based on the docked binding mode were used to derive propensity values for the interacting atom pairs that served as pseudo-energy variables to generate a CoIFA model. The classification accuracy of the CoIFA model was validated using different metrics derived from a confusion matrix. Further predictive lead mining was carried out using a consensus two-dimensional QSAR approach, which offers a better predictive protocol compared to the arbitrary choice of a single QSAR model. The predictive ability of the generated model was validated using different statistical metrics, and similarity-based coverage estimation was carried out to define applicability boundaries. Few analogs designed using the concept of bioisosterism were found to be promising and could be considered for synthesis and subsequent screening.

Hybrid structure-based virtual screening protocol for the identification of novel BACE1 inhibitors.

BACE1, also called beta-secretase or memapsin 2, is an extensively studied aspartic protease, involved in etiopathogenesis and progression of Alzheimer's disease (AD). We report herein a modified structure-based virtual screening protocol that augments the lead identification process against BACE1 during virtual screening endeavors. A hybrid structure-based virtual screening protocol that incorporates elements from both ligand-based and structure-based techniques was used for the identification of prospective small molecule inhibitors. Virtual screening, using an active-site-derived pharmacophore, followed by ROCS (rapid overlay of chemical structures)-based GOLD (genetic optimization in ligand docking) docking was used to identify a library of focused candidates. The efficacy of the ROCS-based GOLD docking method together with our customized weighted consensus scoring function was evaluated against conventional docking methods for its ability to discern true positives from a screening library. An in-depth structural analysis of the binding mode of the top-ranking molecules reveals that emulation of the curial interaction patterns deemed necessary for BACE1 inhibition. The results obtained from our validation study ensure the superiority of our docking methodology over conventional docking methods in yielding higher enrichment rates.

Structural similarity and functional diversity in proteins containing the legume lectin fold.

Knowledge of structural relationships in proteins is increasingly proving very useful for in silico characterizations and is also being exploited as a prelude to almost every investigation in functional and structural genomics. A thorough understanding of the crucial features of a fold becomes necessary to realize the full potential of such relationships. To illustrate this, structures containing the legume lectin-like fold were chosen for a detailed analysis since they exhibit a total lack of sequence similarity among themselves and also belong to diverse functional families. A comparative analysis of 15 different families containing this fold was therefore carried out, which led to the determination of the minimal structural principles or the determining region of the fold. A critical evaluation of the structural features, such as the curvature of the front sheet, the presence of the hydrophobic cores and the binding site loops, suggests that none of them are crucial for either the formation or the stability of the fold, but are required to generate diversity and specificity to particular carbohydrates. In contrast, the presence of the three sheets in a particular geometry and also their topological connectivities seem to be important. The fold has been shown to tolerate different types of protein-protein associations, most of them exhibiting different types of quaternary associations and some even existing as complexes with other folds. The function of every family in this study is discussed with respect to its fold, leading to the suggestion that this fold can be linked to carbohydrate recognition in general.

Crystal structures of Mycobacterium tuberculosis RecA and its complex with ADP-AlF(4): implications for decreased ATPase activity and molecular aggregation.

Sequencing of the complete genome of Mycobacterium tuberculosis, combined with the rapidly increasing need to improve tuberculosis management through better drugs and vaccines, has initiated extensive research on several key proteins from the pathogen. RecA, a ubiquitous multifunctional protein, is a key component of the processes of homologous genetic recombination and DNA repair. Structural knowledge of MtRecA is imperative for a full understanding of both these activities and any ensuing application. The crystal structure of MtRecA, presented here, has six molecules in the unit cell forming a 6(1) helical filament with a deep groove capable of binding DNA. The observed weakening in the higher order aggregation of filaments into bundles may have implications for recombination in mycobacteria. The structure of the complex reveals the atomic interactions of ADP-AlF(4), an ATP analogue, with the P-loop-containing binding pocket. The structures explain reduced levels of interactions of MtRecA with ATP, despite sharing the same fold, topology and high sequence similarity with EcRecA. The formation of a helical filament with a deep groove appears to be an inherent property of MtRecA. The histidine in loop L1 appears to be positioned appropriately for DNA interaction.

Variability in quaternary association of proteins with the same tertiary fold: a case study and rationalization involving legume lectins.

Legume lectins constitute a family of proteins in which small alterations arising from sequence variations in essentially the same tertiary structure lead to large changes in quaternary association. All of them are dimers or tetramers made up of dimers. Dimerization involves side-by-side or back-to-back association of the flat six-membered beta-sheets in the protomers. Variations within these modes of dimerization can be satisfactorily described in terms of angles defining the mutual disposition of the two subunits. In all tetrameric lectins, except peanut lectin, oligomerization involves the back-to-back association of side-by-side dimers. An attempt has been made to rationalize the observed modes of oligomerization in terms of hydrophobic surface area buried on association, interaction energy and shape complementarity, by constructing energy minimised models in each of which the subunit of one legume lectin is fitted in the quaternary structure of another. The results indicate that all the three indices favor and, thus, provide a rationale for the observed arrangements. However, the discrimination provided by buried hydrophobic surface area is marginal in a few instances. The same is true, to a lesser extent, about that provided by shape complementarity. The relative values of interaction energy turns out to be a still better discriminator than the other two indices. Variability in the quaternary association of homologous proteins is a widely observed phenomenon and the present study is relevant to the general problem of protein folding.

Carbohydrate specificity and quaternary association in basic winged bean lectin: X-ray analysis of the lectin at 2.5 A resolution.

The structure of basic Winged Bean Agglutinin (WBAI) with two dimeric molecules complexed with methyl-alpha-D-galactopyranoside in the asymmetric unit, has been determined by the molecular replacement method and refined with 2.5 A X-ray intensity data. The polypeptide chain of each monomer has the characteristic legume lectin tertiary fold. The structure clearly defines the lectin-carbohydrate interactions. It reveals how the unusually long variable loop in the binding region endows the lectin with its characteristic sugar specificity. The lectin forms non-canonical dimers of the type found in Erythrina corallodendron lectin (EcorL) even though glycosylation, unlike in EcorL, does not prevent the formation of canonical dimers. The structure thus further demonstrates that the mode of dimerisation of legume lectins is not necessarily determined by the covalently bound carbohydrate but is governed by features intrinsic to the protein. The present analysis and our earlier work on peanut lectin (PNA), show that legume lectins are a family of proteins in which small alterations in essentially the same tertiary structure lead to wide variations in quaternary association. A relationship among the non-canonical modes of dimeric association in legume lectins is presented.

X-ray studies on crystalline complexes involving amino acids and peptides. XXXII. Effect of chirality on ionisation state, stoichiometry and aggregation in the complexes of oxalic acid with DL- and L-lysine.

Crystals of the oxalic acid complex of DL-lysine (triclinic P1; a = 5.540(1), b = 10.764(2), c = 12.056(2) A, alpha = 77.8(1), beta = 80.6(1), gamma = 75.6(1).; R = 4.7% for 2023 observed reflections) contain lysine and semioxalate ions in the 1:1 ratio, whereas the ratio of lysine and semioxalate/oxalate ions is 2:3 in the crystals of the L-lysine complex (monoclinic P2(1); alpha = 4.906(1), b = 20.145(4), c = 12.455(1) A, beta = 92.5(1).; R = 4.4% for 1494 observed reflections). The amino acid molecule in the L-lysine complex has an unusual ionisation state with positively charged alpha- and side-chain amino groups and a neutral carboxyl group. The unlike molecules aggregate into separate alternating layers in the DL-lysine complex in a manner similar to that observed in several of the amino acid complexes. The L-lysine complex exhibits a new aggregation pattern which cannot be easily explained in terms of planar features, thus emphasizing the fundamental dependence of aggregation on molecular characteristics. Despite the differences in stoichiometry, ionisation state and long-range aggregation patterns, the basic element of aggregation in the two complexes exhibits considerable similarity.

X-ray studies on crystalline complexes involving amino acids and peptides. XXXI. Effect of chirality on ionization state, stoichiometry and aggregation in the complexes of oxalic acid with L- and DL-histidine.

Crystals of the oxalic acid complex of L-histidine (orthorhombic P2(1)2(1)2(1); a = 5.535(4), b = 6.809(4), c = 26.878(3) A; R = 3.6% for 1188 observed reflections) contain histidine molecules and semi-oxalate ions in the 1:1 ratio, while the ratio is 1:2 in the crystals of the DL-histidine complex (monoclinic P2(1)lc; a = 6.750(7), b = 10.139(2), c = 19.352(2) A, beta = 90.8 degrees; R = 3.7% for 3176 observed reflections). The histidine molecule in the latter has an unusual ionization state with positively charged amino and imidazole groups and a neutral carboxyl group. The molecule has the sterically least favourable allowed conformation with the side chain imidazole ring staggered between the alpha-amino and the alpha- carboxyl (carboxylate) groups, in both the structures. The unlike molecules aggregate into separate alternating layers in both of them. There are elements of similarity in the aggregation patterns in the semi-oxalate layers in the two complexes, but the patterns in the amino acid layers are entirely different. Interestingly, the crystal structure of L-histidine semi-oxalate has broad similarities with that of DL-histidine = glycolate, demonstrating how broad features of aggregation could be retained inspite of changes in chirality and composition. The unusual ionization state of the amino acid molecule in the DL-histidine complex is reflected in a hitherto unobserved aggregation pattern in its crystal structure.