Experimental and Theoretical Biological Probing of Schiff Bases as Esterase Inhibitors: Structural, Spectral and Molecular Insights.

The present study was designed to evaluate the in vitro and in silico potential of the Schiff bases (Z)-4-ethoxy-N-((5-nitrothiophen-2-yl)methylene)benzenamine (1) and (Z)-2,4-diiodo-6-((2-methyl-3-nitrophenylimino)methyl)phenol (2). These Schiff bases were synthesized according to a reported method using ethanol as a solvent, and each reaction was monitored on a TLC until completion of the reaction. The structures of both compounds were elucidated using spectroscopic techniques such as UV-Vis, FTIR, 1H NMR and 13C NMR. Molecular structure was determined using single-crystal XRD, which revealed that compounds 1 and 2 were monoclinic and triclinic, respectively. Hirshfeld surface analysis (HS) and 2D fingerprint plots were used to determine the intermolecular interactions along the contact contribution in the crystalline molecules. The structures of both compounds were optimized through a hybrid functional method B3LYP using the 6-31G(d,p) basis set, and various structural parameters were studied. The experimental and theoretical parameters (bond angle and bond length) of the compounds were compared with each other and are in close agreement. The in vitro esterase potential of the synthesized compounds was checked using a spectrophotometric model, while in silico molecular docking studies were performed with AutoDock against two enzymes of the esterase family. The docking studies and the in vitro assessment predicted that such molecules could be used as enzyme inhibitors against the tested enzymes: acetylcholine esterase (AChE) and butyrylcholine esterase (BChE).

Designing and Implementing the MySusCof App-A Mobile App to Support Food Waste Reduction.

Consumers are responsible for almost 50 percent of food waste. Consumer-focused interventions are crucial to achieve many Sustainable Development Goals (SDGs), especially SDG 12.3. There are many factors that cause food waste, and these can be prevented by changing the consumption behavior of adults. Mobile apps are seen as promising tools to change consumer behavior for ensuring more sustainable food consumption. This study describes the development process and examines the perceived quality of MySusCof, an app intended to reduce the food waste of consumers. The uMARS scale was used for collecting data from consumers. Within the scope of the study, two studies were conducted to examine the development process of the application and to determine the user reactions to the mobile application. Results show that gamification elements with hedonic and social components, as well as functional aspects, are important features for user engagement and perceived impact. The qualitative results also supported the user experience in both hedonic and functional value and role of mobile apps to lead behavior change. This study serves as a guideline for future developers of mobile apps intended to lead consumers to a more sustainable food consumption.

A systematic review on AI/ML approaches against COVID-19 outbreak.

A pandemic disease, COVID-19, has caused trouble worldwide by infecting millions of people. The studies that apply artificial intelligence (AI) and machine learning (ML) methods for various purposes against the COVID-19 outbreak have increased because of their significant advantages. Although AI/ML applications provide satisfactory solutions to COVID-19 disease, these solutions can have a wide diversity. This increase in the number of AI/ML studies and diversity in solutions can confuse deciding which AI/ML technique is suitable for which COVID-19 purposes. Because there is no comprehensive review study, this study systematically analyzes and summarizes related studies. A research methodology has been proposed to conduct the systematic literature review for framing the research questions, searching criteria and relevant data extraction. Finally, 264 studies were taken into account after following inclusion and exclusion criteria. This research can be regarded as a key element for epidemic and transmission prediction, diagnosis and detection, and drug/vaccine development. Six research questions are explored with 50 AI/ML approaches in COVID-19, 8 AI/ML methods for patient outcome prediction, 14 AI/ML techniques in disease predictions, along with five AI/ML methods for risk assessment of COVID-19. It also covers AI/ML method in drug development, vaccines for COVID-19, models in COVID-19, datasets and their usage and dataset applications with AI/ML.

Evaluation of temporomandibular joint disorder in headache patients.

OBJECTIVE: The present study is aimed at determining the percentage of temporomandibular joint disorder (TMD) in patients admitted to the neurology outpatient clinic with a headache complaint and to evaluate the association of TMD with the presence of bruxism and headache traits. MATERIALS AND METHODS: A total of 349 headache patients were included in the study. The headache type, characteristics of the headache (incidence, duration, and severity of attacks), and the scores of the migraine disability scale (MIDAS) and Allodynia Symptom Scale (ASC-12T) were examined considering the presence of sleep bruxism. The International Classification of Headache Disorders (ICHD-3 Beta) criteria were used for diagnosing headaches. The presence of TMD was evaluated by using the Research Diagnostic Criteria for Temporomandibular Disorders (RDC/TMD). All patients diagnosed with TMD and/or bruxism were evaluated by a dentist. RESULTS: A total of 349 patients, 259 females and 90 males, were included in the study. The mean age of the patients was 36 years. Primary and secondary headaches were diagnosed in 317 (90.80%) and 32 (9.20%) patients, respectively. In the primary headache group, there were 227 migraines (182 females, 45 males), 74 tension-type headaches (TTH) (48 females, 26 males), and 15 trigeminal autonomic cephalalgias (TACs) (7 females, 8 males) patients. The remaining patients were diagnosed with other types of diagnoses. The rate of patients with chronic headache was 86.50%. TMD was detected in 89 (25.50%) of the patients while sleep bruxism was present in 80 (23.30%) patients. TMD was detected in 68 (30.0%) migraine patients and 13 (17.60%) TTH patients. The rate of TMD was statistically significantly higher in migraine patients compared to the TTH patients (p=0.037). CONCLUSION: Our cross-sectional outpatient-based study determined the incidence of TMD in headache patients as 25%. Among the primary headaches, the incidence of TMD was higher in migraine patients compared to the other diagnoses. Considering these data, the presence of TMD is a clinical condition that should be considered in the pathophysiology of headache, primarily migraine, and especially in cases of non-response to treatment.

Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-4-methyl-2-{[(2-methyl-3-nitro-phen-yl)imino]-meth-yl}phenol.

The title compound, C15H14N2O3, was prepared by condensation of 2-hy-droxy-5-methyl-benzaldehyde and 2-methyl-3-nitro-phenyl-amine in ethanol. The configuration of the C=N bond is E. An intra-molecular O-H⋯N hydrogen bond is present, forming an S(6) ring motif and inducing the phenol ring and the Schiff base to be nearly coplanar [C-C-N-C torsion angle of 178.53 (13)°]. In the crystal, mol-ecules are linked by C-H⋯O inter-actions, forming chains along the b-axis direction. The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (37.2%), C⋯H (30.7%) and O⋯H (24.9%) inter-actions. The gas phase density functional theory (DFT) optimized structure at the B3LYP/ 6-311 G(d,p) level is compared to the experimentally determined mol-ecular structure in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap.

Crystal structure and Hirshfeld surface analysis of (E)-2-{[(2-iodo-phen-yl)imino]-meth-yl}-6-methyl-phenol.

The title compound, C14H12INO, was synthesized by condensation of 2-hy-droxy-3-methyl-benzaldehyde and 2-iodo-aniline, and crystallizes in the ortho-rhom-bic space group P212121. The 2-iodo-phenyl and benzene rings are twisted with respect to each other, making a dihedral angle of 31.38 (2)°. The mol-ecular structure is stabilized by an O-H⋯N hydrogen bond, forming an S(6) ring motif. In the crystal, mol-ecules are linked by C-H⋯π inter-actions, resulting in the formation of sheets along the a-axis direction. Within the sheets, very weak π-π stacking inter-actions lead to additional stabilization. The Hirshfeld surface analysis and fingerprint plots reveal that the crystal structure is dominated by H⋯H (37.1%) and C⋯H (30.1%) contacts. Hydrogen bonding and van der Waals inter-actions are the dominant inter-actions in the crystal packing. The crystal studied was refined as a two-component inversion twin.

Synthesis, crystal structure and Hirshfeld surface analysis of 1,7-dimethyl-5a,6,11a,12-tetra-hydro-benzo[b]benzo[5,6][1,4]oxazino[2,3-e][1,4]oxazine.

Mol-ecules of the title compound, C16H16N2O2, occupy special positions on the twofold rotation axes. The heterocyclic ring adopts a slightly twisted envelope conformation with one of the two junction carbon atoms as the flap. The mean planes through the two halves of the mol-ecule form a dihedral angle of 72.01 (2)°. In the crystal, mol-ecules are linked by pairs of C-H⋯O and N-H⋯C contacts into layers parallel to (100). H⋯H contacts make the largest contribution to the Hirshfeld surface (58.9%).

Crystal structure, Hirshfeld surface analysis and DFT studies of 4-methyl-2-({[4-(tri-fluoro-meth-yl)phen-yl]imino}-meth-yl)phenol.

The title compound, C15H12F3NO, crystallizes with one mol-ecule in the asymmetric unit. The configuration of the C=N bond is E and there is an intra-molecular O-H⋯N hydrogen bond present, forming an S(6) ring motif. The dihedral angle between the mean planes of the phenol and the 4-tri-fluoro-methyl-phenyl rings is 44.77 (3)°. In the crystal, mol-ecules are linked by C-H⋯O inter-actions, forming polymeric chains extending along the a-axis direction. The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from C⋯H/H⋯C (29.2%), H⋯H (28.6%), F⋯H/H⋯F (25.6%), O⋯H/H⋯O (5.7%) and F⋯F (4.6%) inter-actions. The density functional theory (DFT) optimized structure at the B3LYP/6-311 G(d,p) level is compared with the experimentally determined mol-ecular structure in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap. The crystal studied was refined as an inversion twin.

Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-4-methyl-2-{[(4-methyl-phen-yl)imino]-meth-yl}phenol.

In the title compound, C15H15NO, the configuration of the C=N bond of the Schiff base is E, and an intra-molecular O-H⋯N hydrogen bond is observed, forming an intra-molecular S(6) ring motif. The phenol ring is inclined by 45.73 (2)° from the plane of the aniline ring. In the crystal, mol-ecules are linked along the b axis by O-H⋯N and C-H⋯O hydrogen bonds, forming polymeric chains. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the packing arrangement are from H⋯H (56.9%) and H⋯C/C⋯H (31.2%) inter-actions. The density functional theory (DFT) optimized structure at the B3LYP/ 6-311 G(d,p) level is compared with the experimentally determined mol-ecular structure, and the HOMO-LUMO energy gap is provided. The crystal studied was refined as an inversion twin.

Crystal structure and Hirshfeld surface analysis of 2-phenyl-1H-phenanthro[9,10-d]imidazol-3-ium benzoate.

In the title compound, C21H15N2 +·C7H5O2 -, 2-phenyl-1H-phenanthro[9,10-d]imidazole and benzoic acid form an ion pair complex. The system is consolidated by hydrogen bonds along with π-π inter-actions and N-H⋯π inter-actions between the constituent units. For a better understanding of the crystal structure and inter-molecular inter-actions, a Hirshfeld surface analysis was performed.

Crystal structure, DFT and MEP study of (E)-2-{[(3-chloro-phen-yl)imino]-meth-yl}-6-methyl-phenol.

In the crystal structure of the title compound, C14H12ClNO, the mol-ecules are linked through C-H⋯O hydrogen bonds and C-H⋯π inter-actions, forming chains parallel to the [010] direction. π-π inter-actions and intra-molecular hydrogen bonds are also observed. The mol-ecular geometry of the title compound in the ground state has been calculated using density functional theory at the B3LYP level with the 6-311++G(2d,2p) basis set. Additionally, frontier mol-ecular orbital and mol-ecular electrostatic potential map analyses were performed.

(E)-3-{[(2-Bromo-3-methyl-phen-yl)imino]-meth-yl}benzene-1,2-diol: crystal structure and Hirshfeld surface analysis.

The title compound, C14H12BrNO2, was synthesized by the condensation reaction of 2,3-di-hydroxy-benzaldehyde and 2-bromo-3-methyl-aniline. It crystallizes in the centrosymmetric triclinic space group P . The configuration about the C=N bond is E. The dihedral angle between the planes of the 5-(2-bromo-3-methyl-phenyl ring and the catechol ring is 2.80 (17)°. In the crystal, O-H⋯O hydrogen-bond inter-actions consolidate the crystal packing.

Crystal structure and DFT study of (E)-2-chloro-4-{[2-(2,4-di-nitro-phen-yl)hydrazin-1-yl-idene]meth-yl}phenol aceto-nitrile hemisolvate.

The title Schiff base compound, C13H9ClN4O5·0.5CH3CN, crystallizes as an aceto-nitrile hemisolvate; the solvent mol-ecule being located on a twofold rotation axis. The mol-ecule is nearly planar, with a dihedral angle between the two benzene rings of 3.7 (2)°. The configuration about the C=N bond is E, and there is an intra-molecular N-H⋯Onitro hydrogen bond present forming an S(6) ring motif. In the crystal, mol-ecules are linked by O-H⋯O and N-H⋯O hydrogen bonds, forming layers lying parallel to (10). The layers are linked by C-H⋯Cl hydrogen bonds, forming a supra-molecular framework. Within the framework there are offset π-π stacking inter-actions [inter-centroid distance = 3.833 (2) Å] present involving inversion-related mol-ecules. The DFT study shows that the HOMO and LUMO are localized in the plane extending from the phenol ring to the 2,4-di-nitro-benzene ring, and the HOMO-LUMO gap is found to be 0.13061 a.u.

(Z)-3-({[3-Meth-oxy-5-(tri-fluoro-meth-yl)phen-yl]imino}meth-yl)benzene-1,2-diol.

The title compound, C15H12F3NO3, crystallizes with one mol-ecule in the asymmetric unit. The mean planes of the two phenyl rings of the Schiff base moiety, bearing the OH groups and the imine group, respectively, are inclined to each other by 4.91 (1)°. In the crystal, mol-ecules are linked via pairs of bifurcated O-H⋯O hydrogen bonds between the phenol OH groups, forming inversion dimers with an R 1 2(5) ring motif. The structure exhibits also intra-molecular O-H⋯N and C-H⋯F hydrogen-bonding inter-actions. Hirshfeld surfaces analysis and two-dimensional fingerprint plots were applied to qu-antify the inter-molecular inter-actions. The three F atoms of the tri-fluoro-methyl group are disordered over two sets of sites, with occupancy factors of 0.578 (8) and 0.422 (8). The crystal studied was refined as an inversion twin.

Crystal structure and Hirshfeld surface analysis of a Schiff base: (Z)-6-[(5-chloro-2-meth-oxy-anilino)methyl-idene]-2-hy-droxy-cyclo-hexa-2,4-dien-1-one.

The title compound, C14H12ClNO3, is a Schiff base that exists in the keto-enamine tautomeric form and adopts a Z configuration. In the crystal, the dihedral angle between the planes of the benzene rings is 5.34 (15)°. The roughly planar geometry of the mol-ecule is stabilized by a strong intra-molecular N-H⋯O hydrogen bond. In the crystal, pairs of centrosymmetrically related mol-ecules are linked by O-H⋯O hydrogen bonds, forming R 2 2(10) rings. Besides this, the mol-ecules form stacks along the [001] direction with C-H⋯π and C-H⋯Cl contacts between the stacks. The inter-molecular inter-actions in the crystal were analysed using Hirshfeld surfaces. The most significant contribution to the crystal packing is from H⋯H contacts (30.8%).

Arthroscopic chronic tennis elbow surgery preserves elbow proprioception.

STUDY DESIGN: Retrospective cohort study. INTRODUCTION: A new method of accurately assessing the compromised elbow's proprioception was developed for this postsurgical population using information from previous neurophysiologic proprioception studies of healthy elbows. HYPOTHESIS: This retrospective cohort study investigated the patterns and the degree of proprioceptive impairment and recovery following arthroscopic surgery for chronic lateral epicondylitis. MATERIAL AND METHODS: Participants had undergone arthroscopic elbow surgery two years prior to this study (n=15). Healthy, non-injured volunteers with similar demographics (n=15) served as controls. Both groups were evaluated using quantitative measures of joint position sense for proprioceptive functioning. In order to obtain the most accurate proprioceptive measurements, interindividual interaction and visual input biases were eliminated. Retrospective chart reviews were performed to compare qualitative self-reported measures of proprioceptive function in arthroscopic surgery patients before surgery and two years post-surgery. RESULTS: Active and passive joint repositioning outcome measurements were similar between groups (p>0.05). No significant differences were found among any angles except one: passive joint position sense at 120° of flexion (p<0.05). At this angle, the arthroscopy group showed greater deviation from target angles than the control group. The novel proprioceptive testing method we developed was found to be accurate and reliable. DISCUSSION: Outcomes of arthroscopic treatment of chronic lateral epicondylitis with no decortication yielded outcomes measure similar to those of healthy controls. The sole significant difference was at 120° flexion passive joint repositioning, with a higher negative angular deviation from the target point. We propose that our study results and specific proprioception method may have implications for improving accuracy of future elbow arthroscopy and proprioceptive recovery in this population. LEVEL OF EVIDENCE: II, low-powered prospective randomized trial.

Analyzing of Gender Behaviors from Paths Using Process Mining: A Shopping Mall Application.

The study presents some results of customer paths' analysis in a shopping mall. Bluetooth-based technology is used to collect data. The event log containing spatiotemporal information is analyzed with process mining. Process mining is a technique that enables one to see the whole process contrary to data-centric methods. The use of process mining can provide a readily-understandable view of the customer paths. We installed iBeacon devices, a Bluetooth-based positioning system, in the shopping mall. During December 2017 and January and February 2018, close to 8000 customer data were captured. We aim to investigate customer behaviors regarding gender by using their paths. We can determine the gender of customers if they go to the men's bathroom or women's bathroom. Since the study has a comprehensive scope, we focused on male and female customers' behaviors. This study shows that male and female customers have different behaviors. Their duration and paths, in general, are not similar. In addition, the study shows that the process mining technique is a viable way to analyze customer behavior using Bluetooth-based technology.

Crystal structure of 2-{[(5-nitro-thio-phen-2-yl)methyl-idene]amino}-phenol.

The title compound, C11H8N2O3S, is roughly planar; the di-hedral angle between the planes of the thio-phene and benzene rings is 8.38 (10)°. An intra-molecular O-H⋯N hydrogen bond generates an S(5) ring motif. In the crystal, mol-ecules are linked into centrosymmetric dimers by pairs of O-H⋯O hydrogen bonds with an R 2 (2)(22) graph-set motif. Aromatic π-π stacking inter-actions [centroid-centroid sep-ar-ations = 3.653 (3) and 3.852 (3) Å] link the dimers into a three-dimensional network.

Knowledge of sports participants about dental emergency procedures and the use of mouthguards.

AIM: The aim of this study was to evaluate the knowledge of sports participants regarding emergency management of dental trauma and the awareness about mouthguards. METHODS: A specific questionnaire regarding knowledge, experiences and behaviours after dental trauma and the use of mouthguard was distributed to 359 sports participants up to 18 years of age. The sports involved were basketball, swimming, volleyball, soccer, tennis, badminton, handball, athleticism, golf, gymnastics, water polo and karate. The questions were focused on personal experience, awareness of first aid and dental emergency procedures and knowledge about mouthguards. RESULTS: The results showed that 10.9% had experienced a kind of dental trauma, and 12.5% would look for a dentist for treatment in emergency. 34.5% would re-implant the avulsed tooth, 33.4% would maintain the avulsed tooth in handkerchief and 25.3% would maintain it in saline solution. 41.1% were aware of the possibility of oral injuries during sports practice, and 55.4% knew about mouthguards, but only 11.2% of the participants reported to use them. There was a statistically significant difference between the experienced participants (>5 years) and less-experienced group (<5 years) in knowledge about dental emergency procedures and mouthguards. Reasons given for not wearing mouthguards include 'lack of aesthetic' was significantly high in experienced participants. The less-experienced participants significantly stated that they had never heard about mouthguards before. CONCLUSION: Our results showed a lack of knowledge of sports participants about management and prevention of traumatic dental injuries. Educational programs should be organized to give information about emergency treatment and promote the use of mouthguards to sport participants.

Penetration of moxifloxacin into rat mandibular bone and soft tissue.

OBJECTIVE: Based on its in vitro activity and spectrum of activity, the new 8-methoxyquinolone antibiotic moxifloxacin (MXF) seems suited for the antibiotic therapy of odontogenic infections. Penetration into the relevant tissue is another prerequisite for clinical efficacy. For this reason, the levels of MXF in plasma, soft tissue, and mandibular bone were determined in an animal model with Wistar rats. MATERIAL AND METHODS: Samples of 49 rats were analyzed. Tissue samples were homogenized and proteins were precipitated. The pharmacokinetic evaluation was conducted based on non-compartmental analysis. RESULTS: The concentration-time courses of tissues show a more plateau-shaped curve compared to plasma. Calculated AUC (area under the curve) ratios tissue:plasma were M. masseter:plasma = 2.64 and mandibles:plasma = 1.13. CONCLUSIONS: Administration of antibiotics is considered an important part of therapy during and/or after surgical procedures in the maxillofacial area. Because of the good penetration into bone and muscle tissues demonstrated in Wistar rats, MXF might be an option for clinical application in this indication.