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Probiotics are beneficial microorganisms that have shown to possess numerous health benefits. Recently, there has been budding interests in the utilization of probiotics as a prospective weapon for cancer deterrence and management. The antioncogenic attributes of probiotics were provided through various mechanisms such as immune modulation, production of anticancer compounds, and regulation of intestinal microbiota. The current study shed light on the antioncogenic probiotic strains and explored their anticancer mechanisms. However, the use of probiotics for cancer prevention and treatment also poses several challenges, including the identification of specific strains with the most potent antioncogenic effects, the optimal dosage and duration of treatment, and the hazards allied with the implementation of live microorganisms. Additionally, the heterogeneity of cancer types and patients' microbiomes further complicate the selection of probiotics for clinical applications. Hence, future study should concentrate on the development of alternative approaches such as the use of microbial-derived components, genetically modified probiotics, and synthetic biology to overcome these challenges and enhance the antioncogenic potential of probiotics.

Mushrooms are macroscopic fruit bodies of fungi; one of the most diverse groups of living organisms distributed all over the world. In recent past, they have gained significant scientific attention for their profound nutraceutical potentiality. The objective of the present study was to explore the diversity and ecological distribution of mushrooms in different forest areas of Bankura district. The study area includes intermittent dense forest and flood plains from middle-east to eastern part of Bankura district. However, this area received very little attention from a conservation perspective, and there is no such documentation on mushrooms of this area. The survey was conducted from August 2019 to October 2020 including vivid field surveys in the forest depots. The study has revealed a total of 53 identified mushroom species belonging to 40 genera and 30 families. The study has also identified 25 edible, 18 inedible and 15 medicinally potential mushrooms. The genus Russula and the family Russulaceae dominates the myco-population. The finding shows that this region is rich in macrofungal diversity complicatedly linked to the functioning of the local ecosystem. The present study opens new possibilities regarding the exploration and utilization of wild mushrooms in India.

The novel coronavirus (SARS-CoV-2) is posing a serious threat to the mankind with its massive infection rate and potentially fatality. A total of 212 countries have been infected within the 112 days of first report causing 2 314 621 confirmed cases and 157 847 deaths worldwide. India, the country which is already battling with poverty, malnutrition and high population density is also at the second stage of coronavirus transmission. The situation is worsening and the attention has focused on the prevalence and preventive measures to be taken to protect 1.35 billion people of the largest democratic country of the world. In this review, a study has been designed to evaluate the prevalence, transmission, clinical symptoms, and preventive measures to control the community transmission of this fatal disease. The initial impact of coronavirus disease (COVID-19) outbreak on Indian economy has also been dealt with. This study reviews and summarizes the main points of the epidemic in India until the end of April 2020.

Acute poisoning forms a substantial part of emergency visits to a hospital for the pediatric population. It is mostly noted amongst the families in the lower socio-economic strata of the society with limited access to the basic amenities of life. Majority of childhood poisonings are unintentional, occur at home, and home surroundings and hence preventable. It is a retrospective study conducted in the Department of Pediatrics of Fakhruddin AliMETHODOLOGY: Ahmed Medical College & Hospital, Barpeta,Assam. To determine the types of acute childhood poisoning andOBJECTIVE: demographic prole in children admitted Fakhruddin Ali Ahmed Medical College & Hospital. A total of 69 cases ofRESULT: poisoning was reported during the study period. 46 (66.6%) were males while 23 (33.33%) were females. Mineral oil was the most common cause of poisoning (40.5%), followed by organophosphorus compounds (28.9%), drugs (11.5%) and unknown causes (18.8%).Of the 69 cases, 61 (89.8%)were discharged while 8(11.1%) cases went home against medical advice. CONCLUSION: Acute poisoning in children is mostly accidental in nature, with preventable morbidity and mortality.In our study, mineral oil and organophosphorus compounds were the most common causes as the study population comprised of cases of lower socioeconomic strata and mostly related to the agrarian sector. Careful storage of household products and keeping medicines in child-proof containers may reduce poisoning to a great extent.

Clarias batrachus (Linn.) is widely recognized in Indian sub-continent for its nutritional and economic significance. At present, it remains at a merely vulnerable state. Pathogenic infections, diminution of natural habitats and introduction of allied exotic fishes are the causes of productivity constraint, particularly in Southern Asia. Conversely, African cat fish Clarias gariepinus has been significantly identified as a potential threat to biodiversity, despite being its large scale cultivation across the world. Thus emphasis on indigenous C. batrachus farming is becoming inevitable. Currently, screening of autochthonous probiotic organisms for the cultivation of C. batrachus in semi-intensive manner is getting importance. At the same time, molecular omics-based technologies are also gaining considerable attention to identify potential probiotic markers. This review provides an overall concept of probiotics, its application and future perspectives in relation to the cultivation of C. batrachus.

Treacher Collins Syndrome (TCS) or Mandibulofacial dystosis is a rare autosomal dominant disorder of craniofacial development. The congenital malformation is associated with dysmorphogenesis of first and second brachial arches. This condition affects an estimated 1 in 50,000 people. This article describes the clinical features of TCS in a neonate who was referred to the Department of Pediatrics.

Clarias batrachus (Linn.) in India is at a deteriorating state. The use of probiotic organism is one of the alternatives to promote fish nutrition in worldwide aquaculture. An extensive study was performed to isolate and identify probiotic bacteria from the gut of the C. batrachus. Quantitative and qualitative analysis of bacterial flora associated with the intestine of C. batrachus were carried out. Total viable bacterial count in the intestine of catfish was 1.61 × 1010cfu/g. Thirty-two different bacterial isolates were selected from the intestinal microflora of C. batrachus. Gram-positive rod-shaped bacteria dominated (81%) the populations in catfish. The five intestinal isolates (PKA1, PKA2, PKA17, PKA18 and PKA19) showed antagonistic properties against common fish pathogens - Vibrio harveyi, Vibrio vulnificus and Vibrio parahaemolyticus. The strain PKA17, PKA18 and PKA19 were identified as Lysinibacillus sphaericus, Bacillus cereus and Bacillus thuringiensis respectively by the 16S rDNA sequencing.

A study was conducted to determine the ichthyofaunal diversity in Bankura district of West Bengal. The area is traversed by major and minor rivers, feeder channels, numerous ponds, bills, reservoirs which have made this drought-trodden district as the highest producer of aquatic products within the state. Field survey was conducted in randomly selected local markets covering twenty-two blocks of Bankura. Fish sampling was carried out using various conventional fishing gears. The entire region harbours a wide variety of aquatic fishes. A total number of 92 indigenous fish species belonging to 30 families were identified during this study. The Cyprinidae family dominated the population with its 36 varieties followed by Channidae, Siluridae and Bagridae. Sonamukhi block situated in Shali basin; Sarenga and Raipur of Kangsabati basin; Dwarkeshwar and seven bundhs- enriched Bishnupur were the major habitats of small indigenous fishes. This paper also denotes presence of 12 globally endemic freshwater fish species viz. Hypophthalmichthys molitrix, Cyprinus carpio, Labeo nandina, Tor khudree, Chitala chitala, Bagarius bagarius, Wallago attu, Ompok pabda, Ailia coila, Anguilla bengalensis, Parambassis lala, Oreochromis mossambicus. The substitution of native Clarias batrachus with invasive African catfish C. gariepinus was observed in various local markets. Some traders even promote illicit farming of this banned species for their own profit. As a consequence, the indigenous, nutritionally-enriched C. batrachus is becoming more endangered.

Variable temperature (−55 to −100 °C) studies of the infrared spectra (3500–400 cm −1 ) of fluorocyclobutane, c-C 4 H 7 F, dissolved in liquid xenon have been carried out as well as the infrared spectra of the gas. By utilizing eight pairs of conformers at 10 different temperatures, the enthalpy difference between the more stable equatorial conformer and the axial form has been determined to be 496 ± 40 cm −1 (5.93 ± 0.48 kJ/mol). The percentage of the axial conformer present at ambient temperature is estimated to be 8 ± 1%. The ab initio MP2(full) average predicted energy difference from a variety of basis sets is 732 ± 47 cm −1 (9.04 ± 0.44 kJ/mol) and the average value of 602 ± 20 cm −1 from density functional theory predictions by the B3LYP method are significantly larger than the experimentally determined enthalpy value. By utilizing previously reported microwave rotational constants for the equatorial and axial conformers combined with ab initio MP2(full)/6-311+G(d,p) predicted structural values, adjusted r 0 parameters have been obtained. The determined heavy atom structural parameters for the equatorial [axial] conformer are: distances (A) C–F = 1.383(3) [1.407(3)], C α –C β = 1.543(3) [1.546(3)], C β –C γ = 1.554(3) [1.554(3)] and angles (°) ∠C α C β C γ = 85.0(5) [89.2(5)], ∠C β C α C β = 89.3(5) [89.2(5)], ∠F–(C β C α C β ) = 117.4(5) [109.2(5)] and a puckering angle of 37.4(5) [20.7(5)]. The conformational stabilities, harmonic force fields, infrared intensities, Raman activities, depolarization ratios and vibrational frequencies have been obtained for both conformers from MP2(full)/6-31G(d) ab initio calculations and compared to experimental values where available. The results are discussed and compared to the corresponding properties of some other monosubstituted cyclobutanes with halogen and pseudo-halogen substituents.

The Raman and infrared spectra (3500–50 cm−1) of the gas, liquid or solution, and solid were recorded of 2,2,3,3,3-pentafluoropropylamine (CF3CF2CH2NH2) and the ND2 isotopomer. Variable temperature (−55 to − 100 °C) studies of the infrared spectra (3600–400 cm−1) of samples dissolved in liquid xenon have been carried out. From these data, two of the five possible conformers have been identified and their relative stabilities obtained. The enthalpy difference was determined between the more stable Tt conformer and the less stable Tg form to be 280 ± 14 cm−1 (3.35 ± 0.17 kJ/mol). The first indicator is the NCCC dihedral angle (G = gauche or T = trans), and the second one (g = gauche or t = trans) is the relative position of the lone pair of electrons on nitrogen with respect to the β-carbon. The percentage of the Tg conformer at ambient temperature is estimated to be 34 ± 2%. The conformational stabilities have been predicted from ab initio calculations utilizing several different basis sets up to aug-cc-pVTZ for both MP2(full) and density functional theory calculations by the B3LYP method. Vibrational assignments have been provided for most of the observed bands for both isotopomers, supported by MP2(full)/6-31G(d) ab initio calculations to predict the harmonic force fields, wavenumbers, infrared intensities, Raman activities, and depolarization ratios for both conformers. Estimated r0 structural parameters were obtained from adjusted MP2(full)/6-311 + G(d,p) calculations. The results are discussed and compared with the corresponding properties of some related molecules. Copyright © 2011 John Wiley & Sons, Ltd.

The infrared spectra of gaseous and variable-temperature liquid xenon solutions of pyrrolidine have been recorded. The enthalpy difference has been determined to be 109 ± 11 cm(-1) (1.30 ± 0.13 kJ mol(-1)) with the envelope-equatorial conformer more stable than the twist form with 37 ± 3% present at ambient temperature. Ab initio calculations utilizing various basis sets up to MP2(full)/aug-cc-pVTZ have been used to predict the conformational stabilities, energy at the equatorial-axial saddle point, and barriers to planarity. From previously reported microwave rotational constants along with MP2(full)/6-311+G(d,p) predicted structural values, adjusted r(0) parameters have been obtained for both conformers. Heavy atom distances (Å) of equatorial[twist] conformer are as follows: N(1)-C(2) = 1.469(3)[1.476(3)], N(1)-C(3) = 1.469(3)[1.479(3)], C(2)-C(4) = 1.541(3)[1.556(3)], C(3)-C(5) = 1.541(3)[1.544(3)], C(4)-C(5) = 1.556(3)[1.543(3)]; and angles (deg)∠N(1)C(2)C(4) = 102.5(5)[107.6(5)], ∠N(1)C(3)C(5) = 102.5(5)[105.4(5)], ∠C(2)C(4)C(5) = 104.3(5)[104.6(5)], ∠C(3)C(5)C(4) = 104.3(5)[103.7(5)], ∠C(2)N(1)C(3) = 104.1(5)[103.9(5)], τC(2)C(4)C(5)C(3) = 0.0(5)[13.5(5)]. A complete vibrational assignment is proposed for both conformers.

Variable temperature (−55 to −100 °C) studies of the infrared spectra (4000–400 cm−1) of 2,2-difluoroethylamine, F2CHCH2NH2 dissolved in liquid xenon have been carried out. From these data three of the five possible conformers have been identified and their relative stabilities obtained. The enthalpy differences have been determined among the most stable Tt conformer and the second stable conformer, Gg, to be 83 ± 8 cm−1 (0.99 ± 0.10 kJ/mol), the third stable conformer, Gt, to be 235 ± 11 cm−1 (2.81 ± 0.13 kJ/mol). The percentage of each conformer at ambient temperature is estimated to be with Tt (34 ± 1%), Gg (45 ± 1%), Gt (22 ± 1%). The first indicator is the NCCH dihedral angle (G = gauche or T = trans) and the second one (g = gauche or t = trans) is the relative position of the lone pair of electrons on the nitrogen atom with respect to the β-carbon atom. The conformational stabilities have been predicted from ab initio calculations utilizing several different basis sets up to aug-cc-pVTZ for both MP2(full) and density functional theory calculations by the B3LYP method. By utilizing previously reported microwave rotational constants along with ab initio MP2(full)/6-311+G(d,p) predicted structural values, adjusted r0 parameters have been obtained for the two most stable conformers. The determined heavy atom structural parameters for the Tt[Gg]{Gt} conformers are: the distances (A) C1–C2 = 1.514(3) [1.507(3)] {1.512(3)}, C2–N3 = 1.452(3) [1.458(3)] {1.453(3)}, C1–F4 = 1.368(3) [1.370(3)] {1.369(3)}, C1–F6 = 1.368(3)[1.365(3)]{1.366(3)} and angles in (°) ∠N3C2C1 = 115.0(5)[108.8(5)]{114.8(5)}, ∠F4C1C2 = 110.3(5) [109.3(5)] {109.7(5)}, ∠F6C1C2 = 110.3(5) [110.0(5)] {109.9(5)}, ∠F4C1F6 = 106.5(5) [107.0(5)] {107.1(5)} and τF4C1C2N3 = 58.6(5) [64.5(5)] {61.2(5)}. Vibrational assignments have been provided for most of the observed bands which have been supported by MP2(full)/6-31G(d) ab initio calculations to predict harmonic force fields, frequencies, infrared intensities, Raman activities and depolarization ratios for the three conformers. The results are discussed and compared to the corresponding properties of some similar molecules.

The infrared spectrum (4000–400 cm −1 ) of the gas and variable temperature (−55 to −100 °C) spectra of xenon solutions of ethanol (ethyl alcohol), CH 3 CH 2 OH, have been recorded. From these data complete vibrational assignments have been made for both the trans (anti) and gauche conformers. By utilizing the conformer pair of the CH 3 rock fundamental modes in the xenon solution the enthalpy difference has been determined to be 62 ± 12 cm −1 (0.75 ± 0.14 kJ mol −1 ) with the trans form the more stable conformer from variable temperature spectra of xenon solutions. It is estimated that there is approximately 40 ± 1% of the trans form present at ambient temperature. By using the previously reported fifteen rational constants of the five heavy atom isotopomers for the trans conformer and the three rotational constants for the gauche form combined with the structural parameters predicted from the MP2(full)/6-311+G(d,p) calculations, the adjusted- r 0 parameters have been obtained. The heavy atom structural parameters for the trans [ gauche ] are: the distance (A), C–O = 1.433(3) [1.430(3)], C–C = 1.518(3) [1.523(3)]; and angle (°), CCO = 107.6(5) [112.5(5)], HOCC = 180.0 [56.9(5)]. The Δ J , Δ JK , Δ K , δ J , δ K centrifugal distortion constants have been predicted from ab initio and density functional theory calculations which are compared to the corresponding experimentally determined values. The harmonic force field, infrared intensities, band contours, and vibrational frequencies have been obtained for both conformers from ab initio MP2 (full)/6-31G(d) calculations and the results are compared to the experimental values when appropriate. The results are discussed and compared to the corresponding quantities of some similar molecules.

The infrared spectra (3200–400 cm −1 ) of the gas, xenon solutions, and solid and the Raman spectrum (3200–100 cm −1 ) of liquid cyanocyclopentane, c-C 5 H 9 CN, have been recorded. From infrared spectra of xenon solutions at 10 different temperatures, the enthalpy difference between the more stable axial conformer and the equatorial form has been determined to be 109 ± 37 cm −1 (312 ± 106 cal/mol). The percentage of the equatorial conformer present at ambient temperatures is estimated to be 41 ± 7%. The ab initio MP2(full) average predicted energy difference from a variety of basis sets is 182 ± 23 cm −1 (520 ± 66 cal/mol) whereas the energy difference obtained from the corresponding density functional theory calculations by the B3LYP method predict the equatorial conformer to be more stable by 164 ± 11 cm −1 (469 ± 31 cal/mol). By utilizing previously reported microwave determined rotational constants for both conformers combined with ab initio MP2(full)/6-311+G(d,p) predicted structural values, adjusted r 0 parameters have been obtained. The determined heavy atom structural parameters for the axial[equatorial] conformer are: the distances C 1 –C 2 = 1.542(5)[1.543(5)], C 1 –C 3 = 1.542(5)[1.543(5)], C 2 –C 4 = 1.542(5)[1.544(5)], C 3 –C 5 = 1.542(5)[1.544(5)], C 4 –C 5 = 1.559(5)[1.564(5)], C 1 –C 6 N 8 = 1.467(5)[1.462(5)], C 6 N 8 = 1.156(5)[1.159(5)] (A) and angles in degrees ∠C 3 C 1 C 2 = 102.0(5)[102.3(5)], ∠C 1 C 2 C 4 = 103.6(5)[103.2(5)], ∠C 1 C 3 C 5 = 103.6(5)[103.2(5)], ∠C 2 C 4 C 5 = 105.7(5)[105.8(5)], ∠C 3 C 5 C 4 = 105.7(5)[105.8(5)], ∠C 6 C 1 C 2 = 111.5(5)[113.1(5)], ∠C 6 C 1 C 3 = 111.5(5)[113.1(5)] (°) and τ C 1 C 2 C 4 C 5 = 25.8(5)[−26.1(5)], τ C 1 C 2 C 4 C 5 = 0.0(5)[0.0(5)] (°). Vibrational assignments have been provided for most of the observed bands which have been supported by MP2(full)/6-31G(d) ab initio calculations to predict harmonic force fields, frequencies, infrared intensities, Raman activities and depolarization ratios for both conformers. The results are discussed and compared to the corresponding properties of some similar molecules.

The infrared spectra (3200-50 cm(-1)) of the gas and solid and the Raman spectrum (3200-30 cm(-1)) of liquid and solid fluorocyclopentane, c-C5H9F, have been recorded. Additionally the infrared spectra (3200-400 cm(-1)) of liquid xenon solutions have been recorded at -65 and -95 degrees C. In all of the physical states, only the twisted C(1) conformer was detected. Ab initio calculations utilizing various basis sets up to MP2(full)/6-311+G(2df,2pd) with and without diffuse functions have been used to predict the conformational stabilities. These calculations predict only the twisted C1 conformer as the stable form. The two envelope (C(s) symmetry) forms with axial and equatorial structures were predicted to be first order saddle points with average higher energies of 75 +/- 33 and 683 +/- 44 cm(-1), respectively, from the C1 conformer but lower energies of 2442 and 1812 cm(-1), respectively, than the planar form by MP2 calculations. Similar values were obtained from the corresponding density functional theory calculations by the B3LYP method. A complete vibrational assignment is given for the twisted (C1) conformer which is supported by normal coordinate calculations with scaled force constants from MP2(full)/6-31G(d) calculations. The adjusted r0 structural parameters have been obtained by systematically fitting the MP2(full)/6-311+G(d,p) predicted values with the rotational constants obtained from a microwave study. The determined heavy atom r0 distances in A are (C1C2) = 1.531(3), (C1C3) = 1.519(3), (C2C4) = 1.553(3), (C3C5) = 1.533(3), (C4C5) = 1.540(3), and (C1F6) = 1.411(3) and the angles in degrees are angle C3C1C2 = 105.5(5), angle C1C2C4 = 106.2(5), angle C1C3C5 = 102.9(5), angle F6C1C2 = 108.9(5), and angle F6C1C3 = 107.6(5) with a dihedral angle angle C2C4C5C3 = 25.3(3). These experimental and theoretical results are compared to the corresponding quantities of some similar molecules.

Variable temperature (−55 to −100 °C) studies of the infrared spectra (3500–400 cm−1) of bromocyclobutane, c-C4H7Br, dissolved in liquid xenon have been carried out as well as the infrared spectra of the gas and solid and Raman spectrum of the liquid. By utilizing eight pairs of conformers at ten different temperatures, the enthalpy difference between the more stable equatorial conformer and the axial form has been determined to be 291 ± 22 cm−1 (3.48 ± 0.26 kJ/mol). The percentage of the axial conformer present at ambient temperature is estimated to be 20 ± 1%. The ab initio MP2(full) average predicted energy difference from a variety of basis sets is 560 ± 46 cm−1 (6.70 ± 0.55 kJ/mol) and the average value of 569 ± 47 cm−1 from density functional theory predictions by the B3LYP method are significantly larger than the experimentally determined enthalpy differences. By utilizing previously reported microwave rotational constants for the equatorial conformer combined with ab initio MP2(full)/6-311+G(d,p) predicted structural values, adjusted r0 parameters have been obtained. The determined heavy atom structural parameters for the equatorial conformer are: distances (A) C–Br = 1.942(3), Cα–Cβ = 1.541(3), Cβ–Cγ = 1.552(3) and angles (°) ∠CαCβCγ = 86.8(5), ∠CβCαCβ = 89.7(5), ∠Br–(CβCαCβ) = 132.1(5) and a puckering angle of 29.8(5). The conformational stabilities, harmonic force fields, infrared intensities, Raman activities, depolarization ratios and vibrational frequencies have been obtained for both conformers from MP2(full)/6-31G(d) ab initio calculations and compared to experimental values where available. The results are discussed and compared to the corresponding properties of some similar molecules.

The infrared spectra (4,000–30 cm−1) of the gas and solid and the Raman spectrum of liquid 2,2-difluoroethanol as well as variable temperature infrared spectra of krypton/xenon solutions have been recorded. From all these data, two (Gg and Tg) out of the five possible stable conformers have been confidently identified. The order of the stabilities has been predicted to be Gg > Tg > Gt > Gg′ > Tt by utilizing ab initio MP2 (full) and DFT (B3LYP method) calculations, where the first indicator (capital letter) is in reference to rotation around the C–C bond (G = gauche or T = trans) and the second one (small letter) refers to the orientation of the hydroxyl group. The percentage of the minor conformer Tg, at ambient temperature, is estimated to be (16 ± 3%). The optimized geometries, fundamental frequencies, infrared intensities, Raman activities, and depolarization values as well as centrifugal distortion constants have been obtained from ab initio and density functional theory calculations by utilizing a variety of basis sets as well as those with diffuse functions. By utilizing the previously reported microwave rotational constants for two isotopomers of the Gg conformer combined with ab initio MP2(full)/6-311+G(d,p) predicted structural values, adjusted r 0 parameters have been obtained. The determined heavy atom distances (A) for the Gg conformer are: C1–C2 = 1.510(3), C2–F4 = 1.371(3), C2–F5 = 1.362(3), C1–O3 = 1.412(3) A and angles ∠O3C1C2 = 111.0(5), ∠F4C2C1 = 108.8(5), ∠F5C2C1 = 109.8(5), τF4C2C1O3 = 63.5(5), τF5C2C1O3 = 179.1(5)°. Barriers of internal rotation have been obtained and vibrational assignments for the Gg and Tg conformers are given. The five predicted centrifugal distortion constants compared to the experimental values are in reasonable agreement except for ∆K, which appears to be in error. The results are discussed and the structural parameters compared to the corresponding ones for 2-fluoroethanol and 2,2,2-trifluoroethanol where those for the latter molecule have been redetermined. The currently determined heavy atom parameters are quite different from the earlier assumed values, which led to poor values of the six adjusted parameters.

The microwave spectra of the three singly substituted 13 C isotopomers and 18 O isotopomer of equatorial- trans cyclobutanol, c-C 4 H 7 OH, have been observed in natural abundance by a pulsed-jet Fourier transform microwave spectrometer. The fit for the normal species was improved from the previous study. The rotational constants for the α- 13 C, β- 13 C, γ- 13 C and 18 O isotopic species were determined. The five quartic centrifugal distortion constants were determined for the first time. These experimental values are compared to those obtained from ab initio and density functional theory calculations. By utilizing the previously reported microwave rotational constants for the O–D species along with the 15 constants determined from this study combined with the structural parameters predicted from the MP2(full)/6-311+G(d,p) calculations, adjusted r 0 parameters have been obtained. The determined heavy atom distances in A are: r 0 (C 1 –C 4,5 ) = 1.547(3), r 0 (C 6 –C 4,5 ) = 1.556(3), r 0 (C–O) = 1.412(3) A and angles O 2 C 1 C 4 , 5 = 120.2 ( 5 ) , C 4 C 1 C 5 = 88.9 ( 5 ) and puckering angle τC 6 C 5 C 4 C 1 = 31.3(10)°. The parameters are compared to the similar ones for some other monosubstituted cyclobutanes as well as to those for cyclobutane.

Variable temperature (−55 to −100 °C) studies of the infrared spectra (4,000–400 cm−1) of chlorocyclobutane, c-C4H7Cl, dissolved in liquid xenon have been carried out. The infrared spectrum (4,000–100 cm–1) of the gas has also been recorded. For this puckered ring molecule the enthalpy difference between the more stable equatorial conformer and the axial form, has been determined to be 361 ± 17 cm−1 (4.32 ± 0.20 kJ/mol). This stability order is consistent with that predicted by ab initio calculations but the ∆H is much lower than the average energy value of 646 ± 73 cm−1 obtained from the MP2 ab initio calculations or 611 ± 28 cm−1 from the B3LYP density functional theory calculations. The percentage of the axial conformer present at ambient temperature is estimated to be 15 ± 1%. By utilizing previously reported microwave rotational constants for both conformers combined with ab initio MP2(full)/6–311+G(d,p) predicted structural values, adjusted r 0 parameters have been obtained. The determined heavy atom structural parameters for the equatorial conformer are: the distances C–Cl = 1.783(5), C1–C4 = 1.539(3), C4–C6 = 1.558(3) A, and angles ∠C6C4C1 = 86.9(5), ∠C4C1C5 = 89.7(5)°, and for the axial conformer are: the distances C–Cl = 1.803(5), C1–C4 = 1.547(3), C4–C6 = 1.557(3) A, and angles ∠C6C4C1 = 86.3(5), ∠C4C1C5 = 88.9(5) and the puckering angles for the equatorial and axial conformers are 30.7(5)° and 22.3(5)°, respectively. The conformational stabilities, harmonic force fields, infrared intensities, Raman activities, depolarization ratios and vibrational frequencies have been obtained for both conformers from MP2(full)/6-31G(d) ab initio calculations and compared to experimental values where available. The results are discussed and compared to the corresponding properties of some similar molecules.

"The search for biomarkers of stress and health remains a challenging task for researchers and clinicians alike," as noted in [9]. Against this backdrop, the recent emergence of medical devices that can collect time series for long durations at very high sampling rates makes it possible to study temporal patterns in biophysical signals. We demonstrate a functional system to collect and analyze physiological signals, and provide real-time feedback to the end user.

This study examines the use of high-resolution ultrasound to monitor changes in the morphology and nonlinear elastic properties of engineered oral mucosal tissues under normal and thermally stressed culture conditions. Nonlinear elastic properties were determined by first developing strain maps from acoustic ultrasound, followed by fitting of nonlinear stress-strain data to a 1-term Ogden model. Testing examined a clinically developed ex vivo produced oral mucosa equivalent (EVPOME). As seeded cells proliferate on an EVPOME surface, they produce a keratinized protective upper layer that fills in and smoothens out surface irregularities. These transformations can also alter the nonlinear stress/strain parameters as EVPOME cells differentiate. This EVPOME behavior is similar to those of natural oral mucosal tissues and in contrast to an unseeded scaffold. If ultrasonic monitoring could be developed, then tissue cultivation could be adjusted in-process to account for biological variations in their development of the stratified cellular layer. In addition to ultrasonic testing, an in-house-built compression system capable of accurate measurements on small (∼1.0-1.5 cm(2)) tissue samples is presented. Results showed a near 2.5-fold difference in the stiffness properties between the unstressed EVPOME and the noncell-seeded acellular scaffold (AlloDerm(®)). There were also 4×greater differences in root mean square values of the thickness in the unseeded AlloDerm compared to the mature unstressed EVPOME; this is a strong indicator for quantifying surface roughness.

A noninvasive quality monitoring of tissue-engineered constructs is a required component of any successful tissue-engineering technique. During a 2-week production period, ex vivo produced oral mucosa-equivalent constructs (EVPOMEs) may encounter adverse culturing conditions that might compromise their quality and render them ineffective. We demonstrate the application of near-infrared Raman spectroscopy to in vitro monitoring of EVPOMEs during their manufacturing process, with the ultimate goal of applying this technology in situ to monitor the grafted EVPOMEs. We identify Raman spectroscopic failure indicators for less-than optimal EVPOMEs that are stressed by higher temperature and exposure to higher than normal concentration of calcium ions. Raman spectra of EVPOMEs exposed to thermal and calcium stress showed correlation of the band height ratio of CH(2) deformation to phenylalanine ring breathing modes, providing a Raman metric to distinguish between viable and nonviable constructs. We compared these results to histology and glucose consumption measurements, demonstrating that Raman spectroscopy is more sensitive and specific to changes in proteins' secondary structure not visible by HE histology. We also exposed the EVPOMEs to rapamycin, a cell growth inhibitor and cell proliferation capacity preserver, and distinguished between EVPOMEs pretreated with 2 nM rapamycin and controls, using the ratio of the Amide III envelope to the phenylalanine band as an indicator.

We show the application of near-infrared Raman Spectroscopy to in-vitro monitoring of the viability of tissue constructs (EVPOMEs). During their two week production period EVPOME may encounter thermal, chemical or biochemical stresses that could cause development to cease, rendering the affected constructs useless. We discuss the development of a Raman spectroscopic technique to study EVPOMEs noninvasively, with the ultimate goal of applying it in-vivo. We identify Raman spectroscopic failure indicators for EVPOMEs, which are stressed by temperature, and discuss the implications of varying calcium concentration and pre-treatment of the human keratinocytes with Rapamycin. In particular, Raman spectra show correlation of the peak height ratios of CH2 deformation to phenylalanine ring breathing, providing a Raman metric to distinguish between viable and nonviable constructs. We also show the results of singular value decomposition analysis, demonstrating the applicability of Raman spectroscopic technique to both distinguish between stressed and non-stressed EVPOME constructs, as well as between EVPOMEs and bare AlloDerm® substrates, on which the oral keratinocytes have been cultured. We also discuss complications arising from non-uniform thickness of the AlloDerm® substrate and the cultured constructs, as well as sampling protocols used to detect local stress and other problems that may be encountered in the constructs.

Stress-strain curves of oral mucosal tissues were measured using direct mechanical testing. Measurements were conducted on both natural oral mucosal tissues and engineered devices, specifically a clinically developed ex vivo produced oral mucosal equivalent (EVPOME). As seeded cells proliferate on EVPOME devices, they produce a keratinized protective upper layer which fills in surface irregularities. These transformations can further alter stress-strain parameters as cells in EVPOME differentiate, more similar to natural oral mucosal tissues in contrast to an unseeded scaffold. In addition to tissue devices grown under normal conditions (37 °C), EVPOMEs were also produced at 43 °C. These thermally stressed specimens model possible failure mechanisms. Results from a mechanical deformation system capable of accurate measurements on small (approximately 1.0-1.5 cm(2)) cylindrical tissue samples are presented. Deformations are produced by lowering a circular piston, with a radius smaller than the sample radius, onto the center of the sample. Resulting force is measured with a precision electronic balance. Cultured EVPOME was less stiff than AlloDerm®, but similar to native porcine buccal tissue. Porcine skin and porcine palate tissues were even less stiff. Thermally stressed EVPOME was less stiff than normally cultured EVPOME as expected because stressed keratin cells were damaged reducing the structural integrity of the tissue.

Objectives Contemporary methods of dentin bonding could create hybrid layers (HLs) containing voids and exposed, demineralised collagen fibres. Proanthocyanidins (PA) have been shown to cross-link and strengthen demineralised dentin collagen, but their effects on collagen degradation within the HL have not been widely studied. The purpose of this study was to compare the morphological differences of HLs created by BisGMA/HEMA model adhesives with and without the addition of grape seed extract PA under conditions of enzymatic collagen degradation. Methods Model adhesives formulated with and without 5% PA were bonded to the acid etched dentin. 5-μm-thick sections cut from the bonded specimens were stained with Goldner's trichrome. The specimens were then exposed to 0.1% collagenase solution for 0, 1, or 6 days. Following collagenase treatment, the specimens were analysed with SEM/TEM. Results Staining did not reveal a difference in the HLs created with the two adhesives. SEM showed the presence of intact collagen fibrils in all collagenase treatment conditions for specimens bonded with adhesive containing PA. These integral collagen fibrils were not observed in the specimens bonded with adhesive without PA after the same collagenase treatment. TEM confirmed that the specimens containing PA still showed normal collagen fibril organisation and dimensions after treatment with collagenase solution. In contrast, disorganised collagen fibrils in the interfacial zone lacked the typical cross-banding of normal collagen after collagenase treatment for specimens without PA. Conclusions The presence of grape seed extract PA in dental adhesives may inhibit the biodegradation of unprotected collagen fibrils within the HL.

Variable temperature (−55 to −131 °C) studies of the infrared spectra (4000–50 cm −1 ) of 2-fluoroethylamine, FCH 2 CH 2 NH 2 dissolved in liquid xenon and the far infrared in liquid krypton have been carried out. From these data all five possible conformers have been identified and their relative stabilities obtained. The enthalpy differences have been determined among the most stable Gg′ conformer and the second stable conformer, Gt, to be 62 ± 8 cm −1 (0.74 ± 0.10 kJ/mol), the third stable conformer, Tg, to be 262 ± 26 cm −1 (3.14 ± 0.3 kJ/mol), the fourth most stable conformer, Tt, to be 289 ± 45 cm −1 (3.46 ± 0.5 kJ/mol) and the fifth most stable conformer, Gg to be 520 ± 50 cm −1 (6.24 ± 0.6 kJ/mol). The percentage of each conformer at ambient temperature is estimated to be with Gg′ (42 ± 4%), Gt (32 ± 1%), Tg (13 ± 1%), Tt (5 ± 1%) and Gg (3 ± 1%). The first indicator is the NCCF dihedral angle (G = gauche or T = trans ) and the second one (g = gauche or t = trans ) is the relative position of the lone pair of electrons on the nitrogen atom with respect to the fluorine atom. The conformational stabilities have been predicted from ab initio calculations utilizing several different basis sets up to aug-cc-pVTZ for both MP2(full) and density functional theory calculations by the B3LYP method. By utilizing previously reported microwave rotational constants along with ab initio MP2(full)/6-311+G(d,p) predicted structural values, adjusted r 0 parameters have been obtained for the two most stable conformers. The determined heavy atom structural parameters for the Gg′[Gt] conformer are: the distances (A) C 1 –C 2 = 1.509(3) [1.516(3)], C 2 –N 3 = 1.466(3)[1.461(3)], C 1 –F 4 = 1.400(3)[1.398(3)] and angles in degrees ∠N 3 C 2 C 1 = 109.8(5) [115.5(5)], ∠F 4 C 1 C 2 = 109.2(5)[109.3(5)], ∠H 10 N 3 H 9 = 107.1(5) [107.1(5)](°) and τ F 4 C 1 C 2 N 3 = 65.3(5) [60.9(5)]. Vibrational assignments have been provided for most of the observed bands which have been supported by MP2(full)/6-31G(d) ab initio calculations to predict harmonic force fields, frequencies, infrared intensities, Raman activities and depolarization ratios for all five conformers. The results are discussed and compared to the corresponding properties of some similar molecules.

The infrared spectra (3600–100 cm −1 ) of gaseous and solid cyclobutylamine, c-C 4 H 7 NH 2 have been recorded, as well as, the infrared (3600–60 cm −1 ) spectra in xenon or krypton solutions at variable temperatures. From the latter studies, the enthalpy differences have been determined to be 225 ± 26 cm −1 (2.69 ± 0.31 kJ/mol) between the most stable equatorial- gauche (Eq-g) conformer and the equatorial- trans (Eq-t) form and 417 ± 42 cm −1 (4.99 ± 0.50 kJ/mol) with the axial- trans (Ax-t) conformer. At ambient temperature there is only 13 ± 1% of the Eq-t form present and 5 ± 1% of the Ax-t form. The potential function governing the conformational interchange of the NH 2 moiety of the equatorial conformer has been determined with the following potential coefficients (cm −1 ): V 1 = −176 ± 20, V 2 = −199 ± 25, V 3 = 721 ± 5 and V 4 = 65 ± 10 with barriers of 784 cm −1 for gauche to gauche and 834 cm −1 for gauche to trans form. By utilizing previously reported microwave rotational constants for the Eq-g conformer along with the ab initio predicted structural parameters from the MP2(full)/6-311 + G(d,p) calculations, r 0 structural parameters have been obtained for this conformer. The determined r 0 heavy atom distances in A are: (C 1 N) = 1.453(5); (C 1 C 4 ) = 1.560(5); (C 1 C 5 ) = 1.547(5); (C 4 C 6 ) = 1.557(5); (C 5 C 6 ) = 1.555(5) and the angles in degrees ∠NC 1 C 4 = 122.8(5)°; ∠NC 1 C 5 = 116.8(5)° with the four ∠CCC ranging from 87.5° to 88.1°. A complete vibrational assignment is proposed for the (Eq-g) conformer based on the infrared band contours, infrared intensities, Raman activities and group frequencies which is supported by normal coordinate calculations utilizing the force constants from ab initio MP2(full)/6-31G(d) calculations. Proposed assignments are also made for several fundamentals of the (Eq-t) form and a few for the Ax-t conformer. The results are discussed and compared to the corresponding properties of some similar molecules.

Variable temperature (−55 to −145 °C) studies of the infrared spectra (400050 cm−1) of allyl alcohol (3-hydroxypropene), CH2CHCH2OH, dissolved in liquid krypton and/or liquid xenon have been carried out. The infrared spectra of the gas and solid have also been recorded. From these data four of the five possible stable conformers have been identified and their relative stabilities determined. The order of the conformers stabilities has been obtained experimentally where the first indicator is for the relative position of the OH group (C = cis or G = gauche) to the double bond (rotation around the CC bond) and the second one (t = trans, g = gauche, g′ = gauche′) is the relative position of the hydroxyl rotor, i.e. rotation around the CO bond. The enthalpy differences have been determined between the most stable Gg conformer and the second most stable rotamer, Cg, to be 135 ± 14 cm−1 (1.62 ± 0.1 kJ/mol), the third most stable conformer Ct, 260 ± 46 cm−1 (3.11 ± 0.6 kJ/mol), and the fourth most stable conformer Gt 337 ± 75 cm−1 (4.03 ± 0.9 kJ/mol). This experimentally determined order is consistent with the order of stability predicted by ab initio calculations Gg > Cg > Ct > Gt > Gg′. No evidence was obtained for the fifth conformer Gg′ which is predicted by most of the ab initio calculations to be less stable by an enthalpy difference more than 500 cm−1 than the Gg form. The percentage of each conformer at ambient temperature is estimated to be Gg(54 ± 2%), Cg(28 ± 2%), Ct(8 ± 2%) and Gt(11 ± 3%). The conformational stabilities, harmonic force fields, infrared intensities, Raman activities, depolarization ratios and vibrational frequencies have been obtained for all of the conformers from ab initio MP2(full)/6-31G(d) calculations. The optimized geometries and conformational stabilities have been obtained from ab initio calculations utilizing several different basis sets up to MP2(full)/aug-cc-pVTZ and from density functional theory calculations by the B3LYP method. By utilizing previously reported microwave rotational constants for the Gg and Cg conformers along with ab initio MP2(full)/6-311+G(d,p) predicted structural values, adjusted r0 parameters have been obtained for these two conformers. The determined heavy atom structural parameters for the Gg [Cg] conformer are: the distances(Å) CC = 1.343(3)[1.340(5)], CC = 1.499(3)[1.504(5)], CO = 1.428(3)[1.419(5)] and angles(o) CCC = 122.8(5)[124.7(5)], CCO = 112.1(5)[114.9(5)] and CCCO = 122.7(10)[5.63(5)]. Several of the CH distances are significantly different from the values previously reported from the earlier microwave data. The results are discussed and compared to the corresponding properties of some similar molecules.

Variable temperature (-55 to -100 degrees C) studies of the infrared spectra (4000-400 cm(-1)) of cyclobutanol, c-C4H7OH dissolved in liquid xenon have been carried out. The infrared spectrum (4000-100 cm(-1)) of the gas has also been recorded. From these data two of the four possible stable conformers have been confidently identified and their order of stabilities has been experimentally determined where the first indicator is for the position of attachment of the hydroxyl group on the bent cyclobutyl ring (Eq=equatorial or Ax=axial) and the second one (t=trans, g=gauche) is the relative position of the hydroxyl rotor, i.e. rotation around the ring C-O bond. The enthalpy difference between the most stable Eq-t conformer and the second most stable rotamer, Eq-g, has been determined to be 200+/-50 cm(-1) (2.39+/-0.60 kJ/mol). This experimentally determined order is consistent with the order of stability predicted by ab initio calculations Eq-tEq-gAx-gAx-t. Evidence was obtained for the third conformer Ax-g which is predicted by ab initio calculations to be less stable by more than 650cm(-1) than the Eq-t form. The percentage of each conformer at ambient temperature is estimated to be Eq-t (50%), Eq-g (47%) and Ax-g (3%). The conformational stabilities, harmonic force fields, infrared intensities, Raman activities, depolarization ratios and vibrational frequencies have been obtained for all of the conformers from MP2(full)/6-31G(d) ab initio calculations. The optimized geometries and conformational stabilities have been obtained from ab initio calculations utilizing several different basis sets up to MP2(full)/aug-cc-pVTZ and from density functional theory calculations by the B3LYP method. By utilizing previously reported microwave rotational constants for the Eq-t conformer combined with ab initio MP2(full)/6-311+G(d,p) predicted structural values, adjusted r0 parameters have been obtained. The determined heavy atom structural parameters for the Eq-t conformer are: the distances C1-C4=1.547(5) angstroms, C4-C6=1.552(5)angstroms, C-O=1.416(5) angstroms and angles angleC6C4C1=86.6(5) degrees , angleC4C1C5=88.9(5) degrees and angleC6C5C1C4=22.8(5) degrees . The results are discussed and compared to the corresponding properties of some similar molecules.