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Fourier transform infrared (FT-IR) and FT-Raman spectra of 1-acetyl-1H-indole-2,3-dione (N-acetylisatin) were recorded in the solid phase and analyzed. The molecular geometry, vibrational frequencies, infrared intensities, Raman activities and atomic charges were calculated using density functional theory (DFT/B3LYP) calculations with a standard 6-311++G(d,p) basis set. The fundamental vibrational modes of N-acetylisatin were analyzed and fully assigned with the aid of the recorded FT-IR and FT-Raman spectra. The simulated FT-IR and FT-Raman spectra showed good agreement with the experimental spectra. The stability of the molecule, arising from hyper-conjugative interactions and charge delocalization, was analyzed using natural bond orbital (NBO) analysis. The dipole moment (µ), polarization (α) and hyperpolarization (β) values of N-acetylisatin were also computed. The potential energy distribution (PED) was computed for the assignment of unambiguous vibrational fundamental modes. The HOMO and LUMO energy gap illustrated the chemical activity of N-acetylisatin. The energy and oscillator strength were calculated by DFT. Gauge–including atomic orbital NMR (1H and 13C) chemical shift calculations were performed and compared with the experimental values. Thermodynamic properties (heat capacity, entropy and enthalpy) of the compound at different temperatures were also calculated.

The title compound 5-bromo-2-hydroxy pyrimidine (5B2HP) was deliberated spectroscopically. Molecular geometry, vibrational wavenumbers, optimal structure, infrared intensities and Raman scattering data were calculated using the density functional theory (DFT) B3LYP method on 6–311++G(d, p) basis set. Electronic properties of the compound were evaluated from UV–visible spectra in the DMSO solution and the gas phase system. The calculated band gap energy of HOMO and LUMO shows that charge transfer existed within the molecule. The 1H and 13C (NMR) chemical shifts of the molecule were calculated by GIAO method. NBO analysis was carried out to identify the internal molecular electronic interactions and their stabilizing energies. Non-linear optical properties, molecular electrostatic energy and fukui activity were also performed. The thermodynamic properties of the title molecule at different temperatures have been calculated. Docking studies of the title compound was investigated to predict the binding orientation, affinity and activity of the compounds.

The title compound N-[4-cyano-3-(trifluoromethyl) phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide was characterized by FT-IR, FT-RAMAN, UV, 1H NMR and 13C NMR spectral analysis. The common name of the compound is Bicalutamide. The optimized molecular geometry, the vibrational wave numbers, the infrared intensities and the Raman scattering data were calculated by using density functional theory (DFT)B3LYP method 6-311++G(d,p) basis set. From the UV–Visible spectrum the electronic properties were evaluated by TD-DFT in DMSO solution and gas phase method using B3LYP/6-311++G(d,p). The calculated HOMO-LUMO band gap energy shows that charge transfer takes place within the molecule. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule are calculated by Gauge Independent Atomic Orbital (GIAO) method. NBO analysis was carried out to find out the intra molecular electronic interactions and their stabilization energy. To study the biological activity of the molecule, molecular docking was done to identify the hydrogen bond lengths and binding energy with prostate cancer protein.

The present study investigated the effect of masseter muscle thickness on maxillary dental arch width and growth pattern of face. Sample comprised of 40 patients, (20 females, 20 males) between 18 to 23 years. They were subdivided according to molar relation (10 Class I, 10 Class II).Masseter muscle thickness was measured by Ultrasonography. Maxillary dental arch width was measured on dental casts,using calipers, between the palatal surfaces of first permanent molars.The growth pattern of face was assessed by lateral cephalograms. Results: The masseter muscle thickness was more in males and Class II groups compared to females and Class I groups respectively. In all the subgroups masseter muscle thickness had a positive linear correlation with maxillary dental arch width, midfacial length and corpus length (( 0.5) and a negative linear correlation with ramal height, mandibular ratio and sum of angles (r- -0.7). Conclusions: An increase in masseter muscle thickness widens the maxillary dental arch. Masseter muscle increases the sagittal growth,while limiting the vertical growth of jaws. It tends to make the face grow in a more horizontal pattern.

Simple and inexpensive methods based on visual examination of the cervix are currently being investigated as alternative methods of cervical screening. The test characteristics of visual inspection with 4% acetic acid (VIA), and Lugol's iodine (VILI) and conventional cytology were investigated in a cross-sectional study involving 4,444 women aged 25 to 65 years in Kerala, India. While detection of any acetowhite area constituted a low-threshold positive VIA, detection of well-defined, opaque acetowhite lesions close to or touching the squamocolumnar junction constituted a high-threshold positive VIA test. Detection of definite yellow iodine nonuptake areas in the transformation zone close to or touching the squamocolumnar junction constituted a positive VILI test. Cytology was considered positive if reported as atypia or worse lesions. All screened women were evaluated by colposcopy and biopsies were directed in 1,644 women (37.0%), which allowed the direct estimation of sensitivity, specificity and predictive values. The reference diagnosis was based on a combination of histology and/or colposcopy. True disease status was defined as CIN 2 and worse lesions. A total of 149 (3.4%) women had CIN 2 or worse lesions. The sensitivities of low-threshold VIA, high-threshold VIA, VILI and cytology to detect CIN 2 or worse disease were 88.6%, 82.6%, 87.2% and 81.9%, respectively; the corresponding specificities were 78.0%, 86.5%, 84.7% and 87.8%. Our results indicate that VIA and VILI are suitable alternate screening tests to cytology for detecting cervical neoplasia in low-resource settings.

Epidemiological and clinicopathological features of Epstein-Barr virus (EBV) associated gastric carcinoma was compared in India and Japan, two countries differing markedly in gastric cancer incidence. Using in situ hybridization assay, the presence of EBV-encoded small RNA (EBER) was examined in 215, and 2,011 gastric cancer cases in Kerala, India, and Japan, respectively. Ten cases (5%), all males, in the Indian series were EBER-positive. This frequency was similar to that in the Japanese series (6.2%). As was the case with Japanese series, the EBV-associated gastric carcinoma in the Indian series was observed most frequently in the middle part of the stomach (1 in antrum, 4 in middle part, 2 in cardia, and 3 unknown), and, histologically, the diffuse type Lauren's classification (8 cases) was more common than the intestinal type (2 cases). Virus subtyping by PCR-RFLP revealed that all of the 10 EBV strains isolated from the EBER-positive Indian cases were subtype A, and wild-type F for Bam HI F region. In Bam HI I region, 8 cases were type C and the remaining 2 cases were type D. In either series, there was no significant difference in the frequency of tumors with p53 overexpression between EBER-positive and -negative cases. However, the proportion of cells with p53 overexpression in EBER-negative tumors was significantly higher than that in EBER-positive tumors regardless of histological type in both series. In conclusion, the frequency and major clinicopathological features of EBV-associated gastric carcinoma in south India were similar to those observed in Japanese series although gastric cancer incidence in these two countries differs markedly.

Visual inspection of the uterine cervix by paramedical personnel has been proposed for the early detection of cervical cancer, as an alternative to routine cytology screening in developing countries. We evaluated the performance of this procedure in detecting precursor lesions and cancer in a study involving 2843 married women in Kerala, India. Two thresholds were used to define a positive test. In the lower one, any abnormality was considered as positive. The cut-off point for the high threshold was one or more of the high-risk findings: bleeding on touch, suspicious growth/ulcer and hard, irregular, oedematous cervix. A Pap smear was performed on all subjects, and a biopsy was done for those with moderate dysplasia and above. A combination of cytology and histology findings was used as the 'gold standard'. Using the low threshold, 1279 (45%) women were positive on visual inspection, and with the higher threshold 179 (6.3%) were positive. There were six moderate dysplasias, nine severe dysplasias, ten carcinomas in situ and 13 invasive carcinomas. With the lower threshold, sensitivity and specificity to detect moderate dysplasia and above were 65.8% and 55.3% respectively; the values for severe dysplasia and above were 71.9% and 55.3% respectively and for invasive cancer were 92.3% and 55.2% respectively. With the higher threshold, the sensitivity decreased considerably (28.9% to detect moderate dysplasia lesions, 31.3% for severe dysplasia and 53.8% for clinical cancer) and the specificity increased to approximately 94%. At a lower threshold, the sensitivity was not satisfactory, and the test was highly non-specific; at a higher threshold sensitivity was even lower. Thus, the test characteristics of visual inspection are not very promising either as a preselection procedure for cytology or as a low-technology measure for cervical cancer screening in developing countries.

Aims The objective of this study was to estimate the increase in arch perimeter associated with mandibular lateral expansion, To estimate the increase in intermolar width with mandibular lateral expansion and to find out the changes of tooth inclination with mandibular expansion. Materials and methods The mandibular bone with dentition of indian skeletal specimen was obtained. The computer tomogram (CT) slices of the mandible were taken. Finite element model (FEM): Numerical representation of the geometry was created by dividing the geometry into finite number of elements and the elements were connected together with nodes at the junction. Results The result of the study showed when 10° of lateral expansion was applied to the lower buccal segment at the center of rotation found at 4.3 mm below the root apex of first molar, a space of 1.3 mm between the canine and first premolar, and thus an increase in arch perimeter of 2.6 mm. Conclusion The tip of the mesiolingual cusp of the first molar moved 4.2 mm laterally, resulting in a change in intermolar width by 8.4 mm. Three-dimensional simulation showed that 1 mm of intermolar expansion increased the arch perimeter by 0.30 mm. Clinical significance As the finite element method evolves and scientists are able to more clearly define physical properties of biological tissues, more accurate information can be generated at the level that other analytical methods cannot fully provide data. This result would be of value clinically for prediction of the effects of mandibular expansion. How to cite this article Baswaraj, Hemanth M, Jayasudha, Patil C, Sunilkumar P, Raghuveer HP, Chandralekha B. An Experimental Study of Arch Perimeter and Arch Width Increase with Mandibular Expansion: A Finite Element Method. J Contemp Dent Pract 2013;14(1):104-110.

OBJECTIVE: To distinguish reactive mesothelial cells from malignant cells in serous effusions using silver staining of nucleolar organizer regions (AgNOR) applied to ethanol-fixed cytologic preparations. STUDY DESIGN: One hundred aspirated samples of benign and malignant effusions were studied using the one-step silver staining method. Eight cytologically atypical samples were also included in the study. RESULTS: In malignant cells the mean AgNOR count was 4.72 ± 0.76 (± SD), and the AgNORs were irregular in shape, while in benign mesothelial cells AgNORs were comparatively larger, single dots with a mean count of 1.92 + 0.23. Of the cytologically atypical samples, five were in the malignant range. The others were within benign limits. Repeat cytology of the second aspirate confirmed that finding. CONCLUSION: AgNOR study appears to be clinically useful as an additional diagnostic tool for use in ascitic and pleural fluid samples when the cytologic diagnosis is difficult.

To assess the attractiveness of dentofacial midline discrepancies during smiling, and to determine if the ratings were influenced by the gender of the judges.Twenty non-dental undergraduate students (10 males, mean age: 33.5 years; 10 females, mean age: 31.2 years) and 20 orthodontists (10 males, mean age: 36.6 years; 10 females, mean age: 34.3 years) assessed frontal photographs of the same smiling adult female with coincident midlines, and images of the same person with the upper dental midline shifted 2 mm and 4 mm to the right and left of the facial midline. The judges scored the attractiveness of the smile using 5-point scale.Both the students and the orthodontists considered that the images were less attractive as the dentofacial midline discrepancy increased. More orthodontists than undergraduate students, and more female orthodontists than male orthodontists, considered a 4 mm discrepancy between the dental and facial midlines as unattractive.Dental to facial midline discrepancies reduce dentofacial attractiveness. Discrepancies of 2 mm or more are likely to be noticed by both orthodontists and non-dental university students. Orthodontic treatment objectives should include correction of the dental midline discrepancies to within 2 mm of the facial midline.

To evaluate the dose-response relationship of nuclear abnormalities in tumor cells collected by serial scrape smears from oral cancer patients on fractionated radiotherapy.The study included 31 patients with squamous cell carcinoma of the oral cavity treated by radiotherapy (60 Gy in 25 fractions; 2.4 Gy per fraction). Serial scrape smears were taken from each tumor before treatment and after delivery of various fractions, usually 2 (4.8 Gy), 5 (12.0 Gy), 8 (19.2 Gy) or 12 (28.8 Gy). The smears were stained by Giemsa stain and evaluated by light microscopy, and the number of micronucleated, binucleated, nuclear budded and multinucleated cells were scored. Their relation to cumulative dose was analyzed by Kruskal-Wallis one-way analysis of variance. The results were expressed in terms of 1,000 mononucleated cells.Even before treatment, most of the tumors showed various abnormally nucleated cells, and, despite the high intertumoral variation (as indicated by the high variance), all of them showed statistically significant dose-related increases. The mean values before treatment and after irradiation with 28.8 Gy, respectively, were 2.8 and 19.5 (P.0001) for micronucleated cells, 1.5 and 8.5 (P.000001) for nuclear budded cells, 8.2 and 35.5 (P.0001) for binucleated cells, and 3.7 and 16.8 (P.0001) for multinucleated cells. When the different types of nuclear abnormalities were combined and analyzed as "abnormally nucleated cells," the mean count before treatment and after 28.8 Gy were 7.9 and 44.9 (P.00001), respectively.The study showed that radiation-induced micronucleation, multinucleation, binucleation and nuclear budding in oral cancer cells has statistically significant dose-related increases that become evident in the initial few days of radiotherapy and that they can be differentiated well by cytology. This dose-response relationship and the high intertumoral variations suggest that serial assay of these changes has potential use for radiosensitivity prediction.

Lymph node metastasis is an important factor that influences the treatment policy and prognosis of oral cancers. The cell membrane is known to play a role in the metastatic process. The aim of the present study was to evaluate the relationship of lectin binding frequency of oral cancer cells to their capacity to metastasize to the lymph node. Smears collected from tumours of 66 untreated patients were stained with Jackfruit lectin (JFL) conjugated with horseradish peroxidase (HRP), with diaminobenzidine dihydrochloride (DAB) as the visualant. The frequency of cells showing lectin binding was evaluated. The results showed that tumours with a high frequency of JFL binding cells had higher risk of lymph node metastasis (RR = 1.5). It was also found that a combined score integrating the percentage of lectin binding cells with known clinical parameters, like primary tumour size, local invasion and histological subgroup, had better utility than any of these individually in assessing risk of lymph node metastasis. The density of sugar residues on the cell surface may be of importance in determining the lymph node metastatic potential of oral cancers, and the present study suggests the need for further research in this area.

Background and purpose : The micronucleus test, generally done in cultured tumour cells irradiated in vitro, has not gained wide acceptance in predicting human cancer radiosensitivity. The purpose of this study was to see if micronucleus assay by serial scrape smear cytology can predict oral cancer radiosensitivity. Materials and methods : Forty nine oral cancer patients given radiotherapy (60 Gy/25 fractions/5 weeks) form the study population. Serial scrape smears were taken from their tumours before treatment and after delivery of 2, 5, 8 and 12 fractions, stained by Giemsa and the number of micronucleated cells (MNC) noted. The patients were grouped to those who developed tumour recurrence (‘Resistant') and those who did not (‘Sensitive'), and the pattern of micronucleus induction compared. Results : Both groups of tumours had MNC even before treatment, with statistically significant dose-related increase with radiotherapy. The sensitive group had a higher mean increase in MNC count than the resistant group (6.1 times and 3.6 times the pre-treatment value, respectively) and better correlation with dose ( r = 0.54 vs. 0.43). The increase in MNC count occurred earlier in the resistant group than in the sensitive, the T MNC (time for the pre-treatment value to double) being 3.3 days and 7.6 days, respectively. Also, the resistant group showed a plateauing of the MNC count which the sensitive group lacked. Conclusion : The higher MNC induction in the sensitive tumours suggests the usefulness of the assay as a test of radiosensitivity. The differing patterns of MNC increase suggest that differences in proliferation rate is an important cause of tumour failure. Serial cytological assay of micronucleus induction can identify both radiosensitivity and proliferation characteristics of tumours, and thus may turn out to be a useful test of radiocurability.

Distinguishing reactive mesothelial cells from adenocarcinoma cells in serous effusions on the basis of morphological criteria alone is often difficult. Interest has therefore been focused on identifying reliable methods to supplement the conventional cytological techniques. Plant lectins have been reported as diagnostic markers for malignant cells. We studied 51 aspirated samples of benign and malignant effusions using horseradish-peroxidase-conjugated jackfruit lectin. No significant difference was observed between the cells of pleural and peritoneal fluids. The reactively proliferated mesothelial cells of benign effusions showed a predominence of mild staining while moderate and intense staining was predominant in malignant effusions. Intense and irregular lectin binding was observed in macrophages irrespective of the cause of effusion. The lectin staining method therefore appears to have some clinical significance as an additional diagnostic aid for use in effusion cytology.

A rare case of germ cell tumor of the mediastinum infiltrating the lung and metastasizing to the supraclavicular lymph node in a 25-year-old male is presented. The patient presented with a history of superior vena cava syndrome and chest roentgenograms revealed an abnormal mediastinum. Primary positive diagnosis was made cytologically on sputum specimens. The peculiar cell type found in the Papanicolaou stained sputum smears were correlated with fine needle aspiration cytology of lung and lymph node, and confirmed the histologic pattern of the tumor metastasizing to the lymph node. To our knowledge, the present case is the first report of a primary mediastinal seminoma (germinoma) infiltrating the lung and diagnosed by sputum cytology. These results suggest the usefulness of sputum examination as an adjunctive diagnostic procedure in the detection of patients with possible lung infiltrated germinal neoplasms.