Genetic analyses of a large consanguineous south Indian family reveal novel variants in NAGPA and four hitherto unreported genes in developmental stuttering.

BACKGROUND: Developmental stuttering, a multifactorial speech disorder with remarkable rate of spontaneous recovery pose challenges for gene discoveries. Exonic variants in GNPTAB, GNPTG, and NAGPA involved in lysosomal pathway and AP4E1, IFNAR1, and ARMC3-signaling genes reported till date explain only ∼2.1% - 3.7% of persistent stuttering cases. AIM: We aimed to identify additional genetic determinants of stuttering in a multiplex family by exome sequencing (n = 27) and further validation on additional extended family members (n = 21). MATERIALS & METHODS: We employed hypothesis-free and pathway-based analyses. RESULTS: A novel heterozygous exonic variant NM_016256.4:c.322G > A in NAGPA with reduced penetrance and predicted pathogenicity segregated with the phenotype in a large subset of the family. Reanalysis to identify additional disease-causing variant(s) revealed exonic heterozygous variants each in RIMS2 and XYLT1 in severely affected members; and IGF2R variant in a small subset of the family. Furthermore, pathway-based analysis uncovered NM_022089.4:c.3529G > A in ATP13A2 (PARK9) in affected members; and variants in GNPTAB and GNPTG of minor significance in a few affected members. DISCUSSION: Genotype-phenotype correlation efforts suggest that the combined effect of gene variants at multiple loci or variants in a single gene in different subsets of the pedigree (genetic heterogeneity) may be contributing to stuttering in this family. More importantly, variants identified in ATP13A2, a Parkinson's disease gene also implicated in lysosomal dysfunction, and RIMS2 suggests for the first time a likely role of dopamine signaling in stuttering. CONCLUSION: Screening for these variants in independent stuttering cohorts would be astute.

Rhabdomyolysis and Pigment Nephropathy - An Uncommon Manifestation of Eucalyptus Oil Consumption.

Eucalyptus oil consumption is well known to cause adverse effects on central nervous system like seizures, ataxia and unconsciousness. No antidote is available and treatment is largely supportive. We report a case of rhabdomyolysis with pigment cast nephropathy and acute kidney injury in a young female following eucalyptus oil consumption and its successful management.

Rational analysis of hydrogen bonding interaction in phenazine, 2-hydroxynaphthalene (1:1) cocrystal: from molecular modeling to photophysical properties.

CONTEXT: Organic cocrystals have a wide range of applications in the field of optics due to their photo responsive property. We present here a newly synthesized phenazine 2-hydroxynaphthalene (1:1) cocrystal, its structural and theoretical calculations which tend to the nonlinear optical property. In the crystal structure of the title cocrystal, the phenazine and 2-hydroxynaphthalene molecules from one- and two-dimensional supramolecular frameworks via O‒H…N hydrogen bonds and C‒H…N, C‒H…π interaction, respectively. The phenazine molecules from an infinite off-set stacking through π…π interaction in the three-dimensional molecular packing of the title cocrystal. The contribution of intermolecular interaction in the three-dimensional molecular packing and the interaction energy calculation is studied by the Hirshfeld surface analysis. The molecular geometry retrieved from the experimental X-ray diffraction analysis is in good agreement with the theoretically calculated parameters. Further, the molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) analysis have been carried out to study the charge distribution and molecular reactive mechanism. Third-order nonlinear optical property of the cocrystals has been analyzed by Z-scan measurements. The determined nonlinear optical absorption coefficient value 6.442 × 10-05 (m/W) and the nonlinear refractive index value - 5.535 × 10-2 (m/W) suggest that the crystalline solid can be a good choice of potential nonlinear optical material. METHOD: The crystal structures of phenazine 2-hydroxynaphthalene cocrystal was solved by direct methods procedure using SHELXS program and refined by full-matrix least square procedure on F2 using SHELXL-2018 program on Olex2 software. The computational calculation has been carried out using DFT/B3LYP quantum chemical function with triple zeta 6-311 + + basis set in the ground state molecular stability using Gaussian 09W program suite. The Hirshfeld surface analysis mapping, associated 2D fingerprint plot, and intermolecular molecular interaction energy calculations were carried out using CrystalExplorer (version 21.5) software.

Comparative Evaluation of Mechanical Properties of Conventional Glass Ionomer Cement Incorporated with Nonfluoridated Remineralizing Agents.

Background and objectives: The researchers have been searching for ideal restorative material for many decades. The incorporation of a remineralizing agent into a restorative material to improve its property of preventing dental caries and the occurrence of secondary caries has been investigated by various researchers.Hence, in the present study, we have incorporated two nonfluoridated remineralizing agents [theobromine and casein phosphopeptide-amorphous calcium phosphate (ACP-CPP)] into the conventional glass ionomer cement (GIC) and evaluated their mechanical properties. Results: The flexural strength, compressive strength, and microhardness values of the two test groups were more significant than the control group type IX GIC. Conclusion: With this study, we could conclude that the incorporation of theobromine and ACP-CPP into GIC increases the mechanical properties of conventional GIC. How to cite this article: Mahalakshmi S, Chowdhary N, Shivanna V, et al. Comparative Evaluation of Mechanical Properties of Conventional Glass Ionomer Cement Incorporated with Nonfluoridated Remineralizing Agents. Int J Clin Pediatr Dent 2024;17(2):125-129.

Coconut (Cocos nucifera) sheath-based polymeric composites - A review.

The ever-burgeoning sustainable need for humanity to produce lighter, tougher, and more cost-effective materials has led to the development of biodegradable composites. Ever since their creation, natural fiber-based composites have found themselves ubiquitous. Due to their exceptional performance, Natural fiber-reinforced composites have been predominantly used in several engineering applications. Coconut leaf sheath (CLS) is an abundantly available agro-waste that can be easily extracted from the coconut tree. This review investigates the potential of incorporating coconut sheath into polymeric matrices. Also, the effects of surface treatments, synthetic fiber hybridization, and nanofiller-modified matrices were analyzed in detail. It has been observed that surface modification of coconut sheath, hybridization with other natural or synthetic fibers, and nanofiller-modified polymeric composites exhibit better mechanical performance compared to monolithic coconut sheath-based polymeric composites. One of the key advantages of hybrid composites is that they can combine the strengths of different constituents to overcome their individual limitations. Moreover, coconut sheath-based hybrid composites enhance the composites' damage tolerance and reduce the material cost.

Vegetal protein hydrolysates reduce the yield losses in off-season crops under combined heat and drought stress.

To deal with the vagaries of climate change, it is essential to develop climate-resilient agricultural practices, which improve crop productivity, and ensure food security. The impacts of high temperature and water deficit stress conditions pose serious challenges to a sustainable crop production. Several adaptation measures are practiced globally to address these challenges and among these altering the crop's typical growing season is one of the key management practices. Application of biostimulants and other growth hormones helps in compensating yield losses under abiotic stress significantly. Therefore, this study was conducted to evaluate the influence of vegetal protein hydrolysate based biostimulant to reduce the yield losses of off-season crops (soybean and chilli in summer and chickpea in early Kharif) when the temperature was higher than the regular season under water deficit stress conditions. The experiments were carried out with the foliar application of different protein hydrolysates (PHs) concentrations. The study revealed that the application of PHs significantly improved the membrane stability index, relative water content, total chlorophyll and proline content of leaves. Consequently, it led to an increase in the number of pods in soybean and chickpea, and fruits in chilli, leading to improved yields when plants were treated with the appropriate amount of PHs. Compared to untreated plants, PHs helped improve the efficiency of PS-II with significantly high photochemical efficiency (QYmax) even at higher excised leaf water loss or reduction in loss of relative water content. This study concluded that foliar application of PHs at 4, 2, and 6 ml L-1 can be beneficial for soybean, chickpea and chilli, which exhibited 17, 30, and 25% yield improvement respectively, over the untreated plants under water deficit stress. It is suggested that the benefits of PHs can be realized in soybean, chickpea and chilli under high temperature and water deficit stress. Therefore, vegetal PHs may be able to assist farmers in arid regions for boosting their income by raising market value and decreasing production barriers during the off-season. Supplementary Information: The online version contains supplementary material available at 10.1007/s12298-023-01334-4.

Facile synthesis of CuO/g-C3N4 nanolayer composites with superior catalytic reductive degradation behavior.

The cupric oxide (CuO) loaded graphitic carbon nitride (g-C3N4) nanocomposites (CuO/g-C3N4) were prepared by a facile calcination method. The formation of monoclinic CuO nanocrystals along with g-C3N4 was confirmed by X-ray diffraction (XRD) and Fourier transform infrared (FTIR) spectroscopic analysis. X-ray photoelectron spectral (XPS) analysis further confirms the formation of CuO/g-C3N4. Distribution of CuO stone-like crystalline nanoparticles on g-C3N4 nanosheets was observed by transmission electron microscopic images. The influence of CuO loading on the optical property of g-C3N4 was determined by ultraviolet (UV)-visible absorption and photoluminescence (PL) spectral analysis. Band gap was decreased from 2.7 to 2.3 eV by the addition of CuO nanoparticles. The catalytic performance of the synthesized samples in 4-nitrophenol (4-NP) and methyl orange (MO) reduction was evaluated. The 5 wt% CuO/g-C3N4 showed 99.5% (7 min) and 99.7% (4 min) reduction efficiency for 4-NP and MO respectively. The 5 wt% CuO/g-C3N4 could become a potential catalyst in the chemical treatment of organic pollutants.

Robustness of hydrogen bonding in the construction of supramolecular architectures in protonated perchlorate salts.

Five new multicomponent salts of perchloric acid with a series of substituted anilines and N-heterocyclic amines namely Diphenylaminium perchlorate (DPAPC) (1), 2, 5-dichloroanilinium perchlorate (25DAP) hydrate (2), 4-Methylanilinium perchlorate (4MAPC) (3), 4-diamino-6-methyl-1, 3, 5-triazin-1-ium hydrogen perchlorate (24DAMTHP) (4), and 8-hydroxyquinolinium hydrogen perchlorate (8HQP) (5) were prepared and structurally characterized. The entire complexes were subjected to FTIR and elemental analysis. A vast family of intermolecular contacts N-H…O, O-H…O, N-H…N, and C-H…O was observed, which are key ingredient in the generation of privileged supramolecular self-assemblies appeared as one-dimensional chain, two-dimensional ladder, and helix. Cambridge Structural Database (CSD) analysis of 52 hits revealed the perchloric acid display higher propensity of ladder architectures. Molecular stability of the complexes was studied by quantum chemical calculations using DFT/B3LYP method with 6-31G(d,p) basis set. Furthermore, their relative charge distributions were identified using molecular electrostatic potential map. The use of Hirshfeld surfaces in combination with fingerprint plots was visualized in order to study the closer contacts within the molecule. The relative contribution of the whole percentage of interactions associated is highlighted.

Enhanced Evolutionary Feature Selection and Ensemble Method for Cardiovascular Disease Prediction.

Cardiovascular Disease (CVD) is one among the main factors for the increase in mortality rate worldwide. The analysis and prediction of this disease is yet a highly formidable task in medical data analysis. Recent advancements in technology such as Big Data, Artificial Intelligence and the need for automated models have paved the way for developing a more reliable and efficient model for predicting heart disease. Several researches have been carried out in predicting heart diseases but the focus on choosing the important attributes that play a significant role in predicting CVD is inadequate. Hence the choice of right features for the classification and the diagnosis of the heart disease is important. The core aim of this work is to identify and select the important features and machine learning methodologies that can enhance the prediction capability of the classification models for accurately predicting CVD. The results show that the proposed enhanced evolutionary feature selection with the hybrid ensemble model outperforms the existing approaches in terms of precision, recall and accuracy. The experimental outcomes show that the proposed approach attains the maximum classification accuracy of 93.65% for statlog dataset, 82.81% for SPECTF dataset and 84.95% for coronary heart disease dataset. The proposed classification model performance is demonstrated using ROC curve against state-of-the-art methods in machine learning.

Bis-(1,2,4-triazin-3-yl) ligand structure driven selectivity reversal between Am3+ and Cm3+: solvent extraction and DFT studies.

Selectivity between Am3+ and Cm3+ was investigated after their aqueous complexation with three structurally tailored hydrophilic bis-(1,2,4-triazin-3-yl) ligands followed by their extraction with N,N,N'N'-tetraoctyl diglycolamide (TODGA) dissolved in an ionic liquid (C4mim·Tf2N). The three hydrophilic ligands used were SO3PhBTP, SO3PhBTBP, and SO3PhBTPhen. It was evident from the solvent extraction studies that SO3PhBTP formed a stronger complex with Cm3+ than with Am3+, but SO3PhBTPhen showed better complexation ability for Am3+ than for Cm3+, and SO3PhBTBP showed no selectivity for the two actinide ions. DFT calculations indicated that the coordinating 'N' atoms in BTP were more co-planar in the complex and this co-planarity was higher in the Cm3+ complex as compared to that in Am3+. In the case of BTBP and BTPhen ligands, on the other hand, the co-planarity was more pronounced in the Am3+ complexes. Mayer's bond order calculations of M-N bonds in the complexes also indicated a reversal of the complexation ability of the BTP and BTPhen ligands for Am3+ and Cm3+. Calculations of the complexation energies further supported the higher selectivity of the BTP ligand for Am3+ by -52.0 kJ mol-1, and better selectivity of the BTPhen ligand for Cm3+ by -24.7 kJ mol-1.

An Intelligent Recurrent Neural Network with Long Short-Term Memory (LSTM) BASED Batch Normalization for Medical Image Denoising.

The process of denoising of medical images that are corrupted by noise is considered as a long established setback in the signal or image processing domain. An effective system for denoising in order to remove white, salt and also pepper noises by means of merging the Long Short-Term Memory, otherwise known as LSTM, based Batch Normalization and Recurrent Neural Network or RNN techniques have been proposed in this research paper. The images of the lung CT are considered as an input in this particular work. Following this, an effectual batch size is calculated by employing the method of Particle Swarm Optimization (PSO). To denoise the image, Recurrent Neural Network or RNN algorithm were proposed, here to reduce the internal covariate shift present in the neural networks, the Long Short-Term Memory or LSTM based Batch Normalization is brought-in. With respect to SNR or Peak Signal to Noise Ratio and Mean Square Error (MSE), operations were assessed. This algorithm is considered as competitive to other denoising schemes which have been confirmed by the experimental outcomes.

Earthworm Grazed-Trichoderma harzianum Biofortified Spent Mushroom Substrates Modulate Accumulation of Natural Antioxidants and Bio-Fortification of Mineral Nutrients in Tomato.

The present investigation was aimed at evaluating the impact of earthworm grazed and Trichoderma harzianum biofortified spent mushroom substrate (SMS) on natural antioxidant and nutritional properties of tomato. Results of the investigation reveal that earthworm grazing and T. harzianum bio-fortification led to significant improvement in the physico-chemical properties of fresh SMS and its application increased the accumulation of natural antioxidants and mineral content in tomato as compared to either T. harzianum biofortified SMS or fresh SMS. In particular, the earthworm grazed, T. harzianum biofortified SMS (EGTHB-SMS) was found to inhibit lipid peroxidation and protein oxidation with significant increase in total polyphenol and flavonoid content in tomato. Further, it increased Fe2+/Fe3+ chelating activity, superoxide anion radical scavenging activity compared to other treatments. The results thus suggest an augmented elicitation of natural antioxidant properties in tomato treated with EGTHB-SMS, resulting in a higher radical scavenging activity, that is highly desirable for human health. In addition, the use of SMS to enhance the nutritional value of tomato fruits becomes an environment friendly approach in sustainable crop production.

Bayes Node Energy Polynomial Distribution to Improve Routing in Wireless Sensor Network.

Wireless Sensor Network monitor and control the physical world via large number of small, low-priced sensor nodes. Existing method on Wireless Sensor Network (WSN) presented sensed data communication through continuous data collection resulting in higher delay and energy consumption. To conquer the routing issue and reduce energy drain rate, Bayes Node Energy and Polynomial Distribution (BNEPD) technique is introduced with energy aware routing in the wireless sensor network. The Bayes Node Energy Distribution initially distributes the sensor nodes that detect an object of similar event (i.e., temperature, pressure, flow) into specific regions with the application of Bayes rule. The object detection of similar events is accomplished based on the bayes probabilities and is sent to the sink node resulting in minimizing the energy consumption. Next, the Polynomial Regression Function is applied to the target object of similar events considered for different sensors are combined. They are based on the minimum and maximum value of object events and are transferred to the sink node. Finally, the Poly Distribute algorithm effectively distributes the sensor nodes. The energy efficient routing path for each sensor nodes are created by data aggregation at the sink based on polynomial regression function which reduces the energy drain rate with minimum communication overhead. Experimental performance is evaluated using Dodgers Loop Sensor Data Set from UCI repository. Simulation results show that the proposed distribution algorithm significantly reduce the node energy drain rate and ensure fairness among different users reducing the communication overhead.

Structure-guided discovery of 2-aryl/pyridin-2-yl-1H-indole derivatives as potent and selective hepsin inhibitors.

Hepsin, a type II transmembrane serine protease, is upregulated in prostate cancer and known to be involved in the progression of metastasis. Here we report a structure-guided approach, which resulted in the discovery of 2-aryl/pyridin-2-yl-1H-indole derivatives as potent and selective inhibitors of hepsin. Potent and selective inhibition of hepsin by compound 8 is likely due to interactions of the amidine group at the S1 site with the cyclohexyl ring from the 2-aryl group projecting towards the S1' site and the tert-hydroxyl group interacting with His57 side-chain as revealed by X-ray crystallography. Compounds 8 and 10, showed Ki of 0.1 µM for hepsin, and exhibited inhibition of invasion and migration of hepsin-overexpressing cell line. Compounds described here could serve as useful tool reagents to investigate the role of hepsin as a potential therapeutic target in cancer.

Spectroscopic [FT-IR and FT-Raman] and theoretical [UV-Visible and NMR] analysis on α-Methylstyrene by DFT calculations.

In the present research work, the FT-IR, FT-Raman and (13)C and (1)H NMR spectra of the α-Methylstyrene were recorded. The observed fundamental frequencies in finger print as well as functional group regions were assigned according to their uniqueness region. The Gaussian computational calculations are carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The impact of the presence of vinyl group in phenyl structure of the compound is investigated. The modified vibrational pattern of the molecule associated vinyl group was analyzed. Moreover, (13)C NMR and (1)H NMR were calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP methods and the 6-311++G(d,p) basis set and their spectra were simulated and the chemical shifts linked to TMS were compared. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies were carried out. The kubo gap of the present compound was calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. The NLO properties related to Polarizability and hyperpolarizability based on the finite-field approach were also discussed.

Electronic [UV-Visible] and vibrational [FT-IR, FT-Raman] investigation and NMR-mass spectroscopic analysis of terephthalic acid using quantum Gaussian calculations.

In this research work, the vibrational IR, polarization Raman, NMR and mass spectra of terephthalic acid (TA) were recorded. The observed fundamental peaks (IR, Raman) were assigned according to their distinctiveness region. The hybrid computational calculations were carried out for calculating geometrical and vibrational parameters by DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The molecular mass spectral data related to base molecule and substitutional group of the compound was analyzed. The modification of the chemical property by the reaction mechanism of the injection of dicarboxylic group in the base molecule was investigated. The (13)C and (1)H NMR spectra were simulated by using the gauge independent atomic orbital (GIAO) method and the absolute chemical shifts related to TMS were compared with experimental spectra. The study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, were performed by hybrid Gaussian calculation methods. The orbital energies of different levels of HOMO and LUMO were calculated and the molecular orbital lobe overlapping showed the inter charge transformation between the base molecule and ligand group. From the frontier molecular orbitals (FMO), the possibility of electrophilic and nucleophilic hit also analyzed. The NLO activity of the title compound related to Polarizability and hyperpolarizability were also discussed. The present molecule was fragmented with respect to atomic mass and the mass variation depends on the substitutions have also been studied.

Comparative study of the effects of organic selenium on hen performance and productivity of broiler breeders.

1. A 10-week experiment was conducted with Ross 308 broiler breeder chickens in cages to evaluate the influence of organic and inorganic sources of selenium (Se) supplementation. A total of 600 birds at 29 weeks of age were divided at random into 4 groups and fed on a maize-soya basal diet supplemented with different forms of Se. 2. The first (control) group was given the basal diet without Se supplementation, whereas the second, third and fourth groups were given, respectively, the basal diet with 0.3 mg/kg of inorganic Se in the form of sodium selenite or 0.3 and 0.5 mg/kg of organic Se in the form of Se enriched yeast (Se-yeast). 3. The experiment was carried out for 10 weeks to compare and evaluate the influence of Se supplementation on breeder performance, egg production, hatchability and the quality of eggs. Samples were collected for analysis at weeks 0, 5 and 10 of the experimental period. 4. At the end of the experiment (39 weeks), there was a reduction in mortality in breeders given diets supplemented with 0.5 mg/kg of Se-yeast. Supplementation of feed with 0.5 mg/kg organic Se increased egg production, percentage of settable eggs and hatchability. 5. Selenium supplementation increased egg weight and specific gravity compared to the control diet. However, no significant variation was found in albumen or yolk protein content at the end of week 10. 6. Selenium accumulation and glutathione peroxidase (GSHPx) activity were lower in the egg albumen and yolk of control compared with Se-supplemented treatments. Se accumulation and GSHPx activity were higher in the group given 0.3 mg/kg organic compared to 0.3 mg/kg of inorganic Se. 7. The results favour the use of Se-yeast at the dose of 0.5 mg/kg in broiler breeder diets for better productivity of eggs, settable eggs, hatchability and higher Se accumulation and antioxidant status in eggs.

Adaptive radiotherapy in lung cancer: dosimetric benefits and clinical outcome.

OBJECTIVE: Anatomical changes during radiotherapy (RT) might introduce discrepancies between planned and delivered doses. This study evaluates the need for adaptive treatment in lung cancer RT. METHODS: 15 patients with non-small-cell lung cancer, undergoing radical RT with or without concurrent chemotherapy, consecutively underwent planning CT scans at baseline and after 44-46 Gy. Target volumes were delineated on both scans. Phase I delivered 44-46 Gy to the initial planning target volume (PTV). Two Phase II plans for 16-20 Gy were developed on initial and mid-treatment scans, the treatment being delivered with the mid-treatment plan. The second CT structure set was fused with the initial scan data set using dose wash. Volumetric and dosimetric changes in target volumes and critical structures were assessed. RESULTS: There was significant reduction in primary gross tumour volume (34.00%; p = 0.02) and PTV (34.70%; p < 0.01) in the second scan. In Plan 2, delivering the same dose to the initial PTV would have resulted in a significantly higher dose to the lung PTV (V20, 52.18%; V5, 21.76%; mean, 23.93%), contralateral lung (mean, 29.43%), heart (V10, 81.47%; V5, 56.62%; mean, 35.21%) and spinal cord (maximum dose, 37.53%). CONCLUSION: Treatment replanning can account for anatomical changes during RT and thereby enable better normal tissue sparing, while allowing radical target doses with the possibility of maximizing local control. ADVANCES IN KNOWLEDGE: This study supports the sparse dosimetric data regarding the quantitative tumour volume reduction, re-emphasizing the need for adaptive replanning for minimizing normal tissue toxicity without compromising local control, and adds to the existing body of literature.

Vibrational spectroscopic [FT-IR, FT-Raman] investigation on (2,4,5-Trichlorophenoxy) Acetic acid using computational [HF and DFT] analysis.

In the present methodical study, FT-IR, FT-Raman and NMR spectra of the (2,4,5-Trichlorophenoxy) Acetic acid are recorded. The observed fundamental frequencies (IR and Raman) are assigned according to their distinctiveness region. The hybrid computational calculations are carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results are tabulated. The impact of the presence of tri-chlorine atoms in phenyl structure of the compound is investigated. The vibrational sequence pattern of the molecule related to CH2COOH is analyzed. Moreover, (13)C NMR and (1)H NMR are calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP methods and the 6-311++G(d,p) basis set and their spectra are simulated and the chemical shifts related to TMS are compared. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, are performed by HF and DFT methods. The Kubo gap of the present compound is calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand group. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. NLO properties related to Polarizability and hyperpolarizability are also discussed.

Incidental radiation to axilla in early breast cancer treated with intensity modulated tangents and comparison with conventional and 3D conformal tangents.

PURPOSE: To analyze incidental radiation doses to minimally dissected axilla with Intensity modulated radiotherapy (IMRT), 3D conformal radiotherapy (3DCRT) and standard tangents (ST). METHODS & MATERIALS: We prospectively evaluated incidental radiation to axilla in fifty cases of early breast cancer treated with breast conservation surgery with sentinel node biopsy alone followed by whole breast irradiation with IMRT. Three plans were devised for each CT dataset, comprising ST, 3DCRT and IMRT tangents. Doses to axillary nodal levels I, II and III were evaluated for mean dose, V95, V90, V80 and V50. Comparisons were made using ANOVA. RESULTS: The mean doses delivered to axilla by the three techniques (IMRT, 3DCRT, ST) were: 78% (range 67-90, SD ± 5.2%), 80% (63-95, ±7.5%) and 87% (73-98, ±4.8%) for level I (IMRT vs ST; p = 0.037); 70% (46-89, ±12.4%), 72% (34-93, ±15.5%) and 65% (29-87, ±11.8%) for level II; and 51% (28-76, ±11.1%), 53% (19-86, ±13.7%) and 41% (6-72, ±10.6%) for level III, respectively. V90 values (volume receiving 90% of dose) for the three techniques were 49% (43-53, ±2.7%), 57% (51-65, ±3.1%) and 73% (65-80, ±3.4%) for level I (IMRT vs. ST; p = 0.029); 35% (26-42, ±4.7%), 41% (33-50, ±4.2%) and 25% (17-36, ±4.5%) for level II (IMRT vs ST; p = 0.068); and 15% (9-22, ±3.4%), 16% (10-24, ±3.7%) and 8 (5-12, ±3.1%) for level III (IMRT vs ST; p = 0.039), respectively. CONCLUSION: Axillary levels I and II (lower axilla) receive substantial amount of incidental radiation doses with all the three techniques; however, conformal techniques (IMRT, 3DCRT) deliver significantly lesser incidental radiation to lower axilla than ST technique.