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The HfO2 nanoparticles and the nanocomposites of HfO2-graphene (10, 30, and 50 wt%) were prepared via precipitation and simple mixing method. The XRD pattern confirmed the presence of monoclinic HfO2 and hexagonal graphene in the nanocomposite. Raman spectroscopy studies revealed the formation of HfO2-graphene nanocomposite. According to SEM and TEM images the HfO2, NPs are spherical, and their size is less than 10 nm, anchored on the surface of the graphene sheets. The EDX spectrum shows carbon, oxygen, and HfO2 and reveals the formation of the HfO2-graphene nanocomposite. The UV-vis absorption spectra show the optical properties of synthesized HfO2-graphene nanocomposite. The study examines the influence of different ratios of the addition of graphene on the photocatalytic activity of HfO2-graphene. It was found that the HfO2-graphene (50 wt%) 40 mg nanocomposite exhibits enhanced photocatalytic activity than the bare HfO2 towards the methylene blue photodegradation, an aromatic pollutant in water under UV light irradiation, which can be applied optimally for individually wastewater management system. The HfO2-graphene (50 wt%) photocatalyst degrades 81 ± 2% of tetracycline in 180 min, implying that tetracycline can be degraded more efficiently under UV light. The enhancement in photocatalytic activity under UV light illumination can be attributed to the effective separation of photogenerated electrons, inhibiting recombination in the HfO2-graphene composite.

Excitation‐emission matrix (EEM) has been extensively used as the comprehensive diagnostic tool to extract the biochemical fingerprint of the intrinsic fluorophores in a single scan window. However, there is a gap between the rigorous applications of the statistical tool with respect to discrimination of different stages of the disease which has been the subject for many years. Parallel factor analysis (PARAFAC) is one among the powerful statistical modeling approaches among others. In the present study, a total of 70 EEM matrices of normal, premalignant, and malignant oral tissues were given as a input, and seven intrinsic fluorophores were extracted as "components." The extracted components were well correlated with respect to the appropriate excitation and emission spectral characteristics of the multiple intrinsic fluorophores such as tryptophan, flavin adenine dinucleotide (FAD), nicotinamide adenine dinucleotide (NADH), collagen‐1, porphyrin, tyrosine, and collagen. Subsequently, the student's t test and linear discriminant analysis (LDA) have been carried out with respect to the fluorescence intensity scores between normal vs. premalignant, normal vs. cancer, and premalignant vs. malignant groups. In normal vs. premalignant, all the seven fluorophores exhibit good statistical accuracy except porphyrin; normal vs. cancer exhibits higher statistical significance for tryptophan, NADH, and FAD than rest of the fluorophores, and premalignant vs. malignant shows proper classification in discriminating FAD, collagen‐1, and collagen. In summary, based on positive predictive value, the normal vs. premalignant exhibits 100% classification than the other two groups. Hence, the PARAFAC analysis could be the alternative and useful diagnostic tool in oral cancer diagnosis. Oral cancer is one of the dominant threats to human society. Though there has been a tremendous improvement in optical diagnostic techniques, still the mortality rate due to oral cancer is not yet decreased significantly. The parallel factor analysis (PARAFAC) is used to explore the diagnostic potentiality in discriminating different stages of oral cancer. The statistical analysis reveals that this technique is useful in discriminating premalignant from normal tissues. [ABSTRACT FROM AUTHOR]

Abstract: In this study the interaction mechanism between newly synthesized 4‐(3‐acetyl‐5‐(acetylamino)‐2‐methyl‐2, 3‐dihydro‐1,3,4‐thiadiazole‐2‐yl) phenyl benzoate (thiadiazole derivative) anticancer active drug with calf thymus DNA was investigated by using various optical spectroscopy techniques along with computational technique. The absorption spectrum shows a clear shift in the lower wavelength region, which may be due to strong hypochromic effect in the ctDNA and the drug. The results of steady state fluorescence spectroscopy show that there is static quenching occurring while increasing the thiadiazole drug concentration in the ethidium bromide‐ctDNA system. Also the binding constant (K), thermo dynamical parameters of enthalpy change (ΔH°), entropy change (ΔS°) Gibbs free energy change (ΔG°) were calculated at different temperature (293 K, 298 K) and the results are in good agreement with theoretically calculated MMGBSA binding analysis. Time resolved emission spectroscopy analysis clearly explains the thiadiazole derivative competitive intercalation in the ethidium bromide‐ctDNA system. Further, molecular docking studies was carried out to understand the hydrogen bonding and hydrophobic interaction between ctDNA and thiadiazole derivative molecule. In addition the docking and molecular dynamics charge distribution analysis was done to understand the internal stability of thiadiazole derivative drug binding sites of ctDNA. The global reactivity of thiadiazole derivative such as electronegativity, electrophilicity and chemical hardness has been calculated. [ABSTRACT FROM AUTHOR]

In the present study, Raman spectroscopy has been employed in the discrimination of the saliva of normal subjects from patients with oral submucous fibrosis and oral squamous cell carcinomaat 785-nm excitation. From the spectral signatures, prominent difference between normal and abnormal group because of variations in metabolic and pathological conditions of the subjects was observed. Principal component analysis coupled with linear discriminant analysis yielded a diagnostic sensitivity of 96.4 and 93.8% and a specificity of 70.2 and 95.7% in the classification of normal from premalignant and normal from malignant, respectively, confirming the efficacy of Raman spectroscopy in the classification of normal and oral abnormalities. Copyright © 2016 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

Human Serum Albumin (HSA) represents promising carrier systems for nanoparticles. The interactions of the newly synthesized hafnium oxide nanoparticles (HfO2 NPs) with human serum albumin (HSA) at physiological pH at 7.27 have been systematically studied by UV-vis absorption spectroscopy, uorescence spectroscopy, and synchronous uorescence spectroscopy. The results indicate that the HfO2 NPs can bind to HSA with high affinity and quench the intrinsic uorescence of HSA. The binding constant and quenching rate constants were calculated. The apparent association constant (Kapp) value is 2.067 x 104 M-1 and the values of binding constant obtained from the stern volmer app plot. These results suggest that the HfO2 NPs have stronger interactions with HSA at the equal stoichiometry concentrations. Synchronous uorescence studies show that the synthesized HfO2 NPs can induce slight conformational changes in HSA. [ABSTRACT FROM AUTHOR]

The metabolic end products from cells/tissues that are released into the circulating blood stream and any changes in their level because of pathological conditions may be used as markers in disease diagnosis. Raman spectroscopy has been exploited to characterize the biomolecules present in the blood plasma of clinically confirmed normal group, premalignant (Oral Sub Mucous Fibrosis) and malignant (Oral Squamous Cell Carcinoma) at 784.15 nm. Raman spectral signatures show relatively less intense Raman bands of phenylalanine, lipid and antioxidant beta carotene but higher intense bands for proteins, DNA base components and amino acids (tyrosine and tryptophan) for malignant group than that of normal group. However premalignant group possess high intense Raman bands for amino acids (tyrosine and tryptophan) at 830, 1020 and 1620 cm−1 and protein peaks at 913, 978 and 1646 cm−1 when compared to that of malignant and normal group. Principal component analysis coupled with linear discriminant analysis (PCA-LDA) yielded a diagnostic sensitivity of 96.3% and 91.2%, and a specificity of 80.0% and 96.7% in the classification of normal from premalignant and normal from malignant, respectively. This indicates that Raman spectroscopy of blood plasma has the potential in classifying normal and oral malignancy conditions. Copyright © 2015 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

ABSTRACT A newly synthesized 1, 4-bis ((4-((4-heptylpiperazin-1-yl) methyl)-1 H-1, 2, 3-triazol-1-yl) methyl) benzene from the family of piperazine derivative has good anticancer activity, antibacterial and low toxic nature; its binding characteristics are therefore of huge interest for understanding pharmacokinetic mechanism of the drug. The binding of piperazine derivative to bovine serum albumin (BSA) was investigated using fluorescence spectroscopy. The molecular distance r between the donor (BSA) and acceptor (piperazine derivative) was estimated according to Forster's theory of nonradiative energy transfer. The physicochemical properties of piperazine derivative, which induced structural changes in BSA, have been studied by circular dichroism and those chemical environmental changes were probed using Raman spectroscopic analysis. Further, the binding dynamics was expounded by synchronous fluorescence spectroscopy and molecular modeling studies explored the hydrophobic interaction and hydrogen bonding results, which stabilize the interaction. [ABSTRACT FROM AUTHOR]

In the present study, the interaction of 5-Fluorouracil with herring sperm DNA is reported using spectroscopic and molecular modeling techniques. This binding study of 5-FU with hs-DNA is of paramount importance in understanding chemico-biological interactions for drug design, pharmacy and biochemistry without altering the original structure. The challenge of the study was to find the exact binding mode of the drug 5-Fluorouracil with hs-DNA. From the absorption studies, a hyperchromic effect was observed for the herring sperm DNA in the presence of 5-Fluorouracil and a binding constant of 6.153 × 103 M-1 for 5-Fluorouracil reveals the existence of weak interaction between the 5-Fluorouracil and herring sperm DNA. Ethidium bromide loaded herring sperm DNA showed a quenching in the fluorescence intensity after the addition of 5-Fluorouracil. The binding constants for 5-Fluorouracil stranded DNA and competitive bindings of 5-FU interacting with DNA-EB systems were examined by fluorescence spectra. The Stern-Volmer plots and fluorescence lifetime results confirm the static quenching nature of the drug-DNA complex. The binding constant Kb was 2.5 × 104 L mol-1 and the number of binding sites are 1.17. The 5-FU on DNA system was calculated using double logarithmic plot. From the Forster nonradiative energy transfer study it has been found that the distance of 5-FU from DNA was 4.24 nm. In addition to the spectroscopic results, the molecular modeling studies also revealed the major groove binding as well as the partial intercalation mode of binding between the 5-Fluorouracil and herring sperm DNA. The binding energy and major groove binding as -6.04 kcal mol-1 and -6.31 kcal mol-1 were calculated from the modeling studies. All the testimonies manifested that binding modes between 5-Fluorouracil and DNA were evidenced to be groove binding and in partial intercalative mode. [ABSTRACT FROM AUTHOR]

The interaction of antimetabolite 5-fluorouracil (5FU) with bovine serum albumin (BSA) under UVC (253.7 nm) irradiation was investigated in the present study using UV-Vis spectroscopy, steady state/time resolved fluorescence spectroscopic techniques. The stability of protein was found to be very strong when BSA gets bind to 5FU and moreover it is compared with the free BSA under UVC irradiation. From the fluorescence spectroscopic study, the stability of the complex was found to acquire 2-fold stronger than free protein. From the molecular modelling studies, we came to know the hydrogen bonds between BSA and antimetabolite 5FU are strong, up to 70.4 J/m2 under UVC irradiation. [ABSTRACT FROM AUTHOR]

The objective of this study was to assess the diagnostic potential of synchronous fluorescence (SF) spectroscopy (SFS) technique for the detection and characterization of normal and different malignancy stages of moderately differentiated squamous cell carcinoma (MDSCC), poorly differentiated squamous cell carcinoma (PDSCC) cervical tissues. SF spectra were measured from 45 biopsies from 30 patients in vitro. Characteristic, highly resolved peaks and significant spectral differences between normal and MDSCC, PDSCC cervical tissues were obtained. Nine potential ratios were calculated and used as input variables for a discriminant analysis across different groups. The potentiality of the SFS technique was estimated by two discriminant analyses. Discriminant analysis I performed across normal and abnormal (including MDSCC and PDSCC) cervical tissues classified as 100% both original and the cross-validated grouped cases. In discriminant analysis II performed across the three groups, normal, MDSCC and PDSCC, 100% of both original and the cross-validated grouped cases were correctly classified. Using the SFS technique, one can obtain all the key biochemical markers such as tryptophan, collagen, hemoglobin, reduced form of nicotinamide adenine dinucleotide and flavin adenine dinucleotide in a single scan and hence they can be targeted as tumor markers in the detection of normal from abnormal cervical tissues. [ABSTRACT FROM AUTHOR]

Synthesis of pure Hafnium Oxide (HfO₂), and HfO₂ doped with Gadolinium (1, 3, 5 and 7 mol%) nanoparticles (NPs) had been carried out by Precipitation and co-precipitation method using the precursor solution of Hafnium (IV) chloride (HfCl₄) and Gadolinium(III) chloride hexahydrate (GdCl₃·6H₂O) with Sodium hydroxide (NaOH) which was dissolved in deionized water. The synthesized compound was characterized and analyzed by X-ray diffraction (XRD), Field emission scanning electron microscopy (FESEM), Energy dispersive X-ray analysis (EDX), UV-visible spectrophotometer, Photoluminescence (PL), Fourier Transform infrared spectroscopy (FTIR) and Raman spectroscopy. The result from X-ray diffraction showed that the Gd 3+ concentration for 7 mol% had attended directly crystalline phase of Cubic HfO₂ structure. Morphology and element analysis of the samples were analyzed using FESEM and EDX, which indicated cluster formation, fluffy and voids with highly agglomerated particles and EDX exhibited no extra peaks with other than constituent elements present in extrinsic HfO₂. From UV Spectra it was observed that the optical band gap of both Intrinsic and extrinsic of HfO2 NPs were found to be 5.74 eV, 3.62 eV, 3.69 eV, 3.78 eV and 4.19 eV. The Photoluminescence Spectra showed the 313 nm emission line which might be due to 6 P 7/2 → 8 S 7/2 transition and the Raman Spectra clearly represented the monoclinic structure by showing the presence of A g and B g Modes and cubic structure because of the presence of F 2g mode.

Context: Age estimation in forensics employ various methods of which Raman microspectroscopy provides a noninvasive method by assessing various parts of dentin., Aim and Objectives: The aim of this study is to ascertain the age of carious tooth using Raman spectra of apical dentin and to correlate the similarity of the spectra in a defined age group., Settings and Design: Teeth of known age from Indian population (n=48) and morphology (incisors, canine, premolars, molars) indicated for extraction due to caries were allocated into four groups, i.e., Group A (21-30 years), Group B (31-40 years), Group C (41-50 years) and Group D (51-60 years)., Materials and Methods: Teeth were sectioned and the apical 2 mm of dentin was examined by a Raman microspectroscopy machine for spectra from 400 cm -1 to 1500 cm -1 , and peak at phosphate group at 963 cm -1 was taken for statistical analysis., Statistical Analysis Used: The data were analyzed using IBM SPSS version 20.0., Results: Pearson's correlation to test the strength of linear relation of the spectra of the teeth within an age group showed an " r " value approaching 1. One-way ANOVA to test the difference between means of spectrum values obtained between the four age groups was statistically significant at P < 0.05., Conclusion: Raman spectroscopic analysis of apical dentin of teeth affected by caries can also be used to estimate the age and the Raman spectra obtained differed for different age groups, and the same can be advocated as an alternative method to ascertain age in forensic dentistry., Competing Interests: There are no conflicts of interest., (Copyright: © 2019 Journal of Forensic Dental Sciences.)

In this study the interaction mechanism between newly synthesized 4-(3-acetyl-5-(acetylamino)-2-methyl-2, 3-dihydro-1,3,4-thiadiazole-2-yl) phenyl benzoate (thiadiazole derivative) anticancer active drug with calf thymus DNA was investigated by using various optical spectroscopy techniques along with computational technique. The absorption spectrum shows a clear shift in the lower wavelength region, which may be due to strong hypochromic effect in the ctDNA and the drug. The results of steady state fluorescence spectroscopy show that there is static quenching occurring while increasing the thiadiazole drug concentration in the ethidium bromide-ctDNA system. Also the binding constant (K), thermo dynamical parameters of enthalpy change (ΔH°), entropy change (ΔS°) Gibbs free energy change (ΔG°) were calculated at different temperature (293 K, 298 K) and the results are in good agreement with theoretically calculated MMGBSA binding analysis. Time resolved emission spectroscopy analysis clearly explains the thiadiazole derivative competitive intercalation in the ethidium bromide-ctDNA system. Further, molecular docking studies was carried out to understand the hydrogen bonding and hydrophobic interaction between ctDNA and thiadiazole derivative molecule. In addition the docking and molecular dynamics charge distribution analysis was done to understand the internal stability of thiadiazole derivative drug binding sites of ctDNA. The global reactivity of thiadiazole derivative such as electronegativity, electrophilicity and chemical hardness has been calculated., (Copyright © 2018 John Wiley & Sons, Ltd.)

4-[3-acetyl-5-(acetylamino)-2,3-dihydro-1,3,4-thiadiazole-2-yl]phenyl benzoate from the family of thiadiazole derivative has been newly synthesized. It has good anticancer activity as well as antibacterial and less toxic in nature, its binding characteristics are therefore of huge interest for understanding pharmacokinetic mechanism of the drug. The binding of thiadiazole derivative to human serum albumin (HSA) has been investigated by studying its quenching mechanism, binding kinetics and the molecular distance, r between the donor (HSA) and acceptor (thiadiazole derivative) was estimated according to Forster's theory of non-radiative energy transfer. The Gibbs free energy (ΔG), enthalpy (ΔH) and entropy (ΔS) changes of temperature-dependent K b was calculated, which explains that the reaction is spontaneous and exothermic. The microenvironment of HSA have also been studied using synchronous fluorescence spectroscopy, and the feature of thiadiazole derivative-induced structural changes of HSA have been carried using Fourier transform infrared spectroscopy and the Molecular modelling simulations explore the hydrophobic and hydrogen bonding interactions.

4-[(1Z)-1-(2-carbamothioylhydrazinylidene)ethyl]phenyl acetate [Ace semi],4-[(1Z)-1-(2-carbamothioylhydrazinylidene)ethyl]phenyl propanoate [Pro semi] from the family of thiosemicarbazones derivative has been newly synthesized. It has good anticancer activity as well as antibacterial and it is also less toxic in nature, its binding characteristics are therefore of huge interest for understanding pharmacokinetic mechanism of the drug. The binding of thiosemicarbazone derivative to human serum albumin (HSA) has been investigated by studying its quenching mechanism, binding kinetics and the molecular distance (r) between donor (HSA) and acceptor (thiosemicarbazone derivative) was estimated according to Forster's theory of non-radiative energy transfer using fluorescence spectroscopy. The binding dynamics has been elaborated using synchronous fluorescence spectroscopy, and the feature of thiosemicarbazone derivative induced structural changes of HSA has been studied by circular dichorism, Fourier transform infrared spectroscopy. Molecular modelling simulations explore the hydrophobic interaction and hydrogen bonding which stabilizes the interaction.

A newly synthesized 1, 4-bis ((4-((4-heptylpiperazin-1-yl) methyl)-1H-1, 2, 3-triazol-1-yl) methyl) benzene from the family of piperazine derivative has good anticancer activity, antibacterial and low toxic nature; its binding characteristics are therefore of huge interest for understanding pharmacokinetic mechanism of the drug. The binding of piperazine derivative to bovine serum albumin (BSA) was investigated using fluorescence spectroscopy. The molecular distance r between the donor (BSA) and acceptor (piperazine derivative) was estimated according to Forster's theory of nonradiative energy transfer. The physicochemical properties of piperazine derivative, which induced structural changes in BSA, have been studied by circular dichroism and those chemical environmental changes were probed using Raman spectroscopic analysis. Further, the binding dynamics was expounded by synchronous fluorescence spectroscopy and molecular modeling studies explored the hydrophobic interaction and hydrogen bonding results, which stabilize the interaction., (© 2015 Wiley Periodicals, Inc.)

Fluorescence excitation spectroscopy (FES) is an emerging approach to cancer detection. The goal of this pilot study is to evaluate the diagnostic potential of FES technique for the detection and characterization of normal and cancerous oral lesions in vivo. Fluorescence excitation (FE) spectra from oral mucosa were recorded in the spectral range of 340 to 600 nm at 635 nm emission using a fiberoptic probe spectrofluorometer to obtain spectra from the buccal mucosa of 30 sites of 15 healthy volunteers and 15 sites of 10 cancerous patients. Significant FE spectral differences were observed between normal and well differentiated squamous cell carcinoma (WDSCC) oral lesions. The FE spectra of healthy volunteers consists of a broad emission band around 440 to 470 nm, whereas in WDSCC lesions, a new primary peak was seen at 410 nm with secondary peaks observed at 505, 540, and 580 nm due to the accumulation of porphyrins in oral lesions. The FE spectral bands of the WDSCC lesions resemble the typical absorption spectra of a porphyrin. Three potential ratios (I410/I505, I410/I540, and I410/I580) were calculated from the FE spectra and used as input variables for a stepwise linear discriminant analysis (SLDA) for normal and WDSCC groups. Leave-one-out (LOO) method of cross-validation was performed to check the reliability on spectral data for tissue characterization. The diagnostic sensitivity and specificity were determined for normal and WDSCC lesions from the scatter plot of the discriminant function scores. It was observed that diagnostic algorithm based on discriminant function scores obtained by SLDA-LOO method was able to distinguish WDSCC from normal lesions with a sensitivity of 100% and specificity of 100%. Results of the pilot study demonstrate that the FE spectral changes due to porphyrin have a good diagnostic potential; therefore, porphyrin can be used as a native tumor marker.

The present work is primarily focused on the estimation of relative dose distribution and effective transmission around a shielded vaginal cylinder with an 192Ir source using the Monte Carlo technique. The MCNP4B code was used to evaluate the dose distribution around a tungsten shielded vaginal cylinder as a function of thickness and angular shielding. The dose distribution and effective transmission of 192Ir by 0.8 cm thickness tungsten were also compared with that for gold and lead. Dose distributions were evaluated for different distances starting from 1.35 cm to 10.15 cm from the center of the cylinder. Dose distributions were also evaluated sequentially from 0 degrees to 180 degrees for every 5 degrees interval. Studies show that all the shielding material at 0.8 cm thickness contribute tolerable doses to normal tissues and also protect the critical organs such as the rectum and bladder. However, the computed dose values are in good agreement with the reported experimental values. It was also inferred that the higher the shielding angles, the more the protection of the surrounding tissues. Among the three shielding materials, gold has been observed to have the highest attenuation and hence contribute lowest transmission in the shielded region. Depending upon the shielding angle and thickness, it is possible to predict the dose distribution using the MCNP4B code. In order to deliver the higher dose to the unshielded region, lead may be considered as the shielding material and further it is highly economic over other materials.

Delta-aminolevulinic acid-photodynamic therapy (ALA-PDT) has emerged as a useful technique in the treatment of superficial basal cell carcinoma, actinic keratosis, squamous cell carcinoma and tumors of other organs. Earlier reports mention that there is reappearance of protoporphyrin IX (PpIX) after photoirradiation of tumors. This property of reappearance of PpIX is being utilized to treat nodular tumors by fractionated light dose delivery. However, there is still no unanimously accepted reason for this reappearance phenomenon and the rate of resynthesis after PDT. On account of this, studies are carried out on the estimation of the pharmacokinetics of the ALA-induced PpIX in mice tumor models and the surrounding normal tissues before and after PDT. Further, a mathematical model based on a multiple compartment system is proposed to estimate the rate parameter for the diffusion of PpIX from the surrounding normal tissues into the tumor tissue (km) caused by photobleaching during PDT with irradiating fluences of 36.0 and 57.6 J/cm2. The km value at two different fluences, 36.0 and 57.6 J/cm2, are estimated as 3.0636+/-0.7083 h(-1) and 6.9231+/-2.17651 h(-1), respectively. Further, the rate parameter for the cleavage and efflux of ALA (k1) and the rate parameter for the evasion of PpIX from the tumor tissues after PDT (kt) were also estimated by fitting the experimental data to the developed mathematical model. The statistical significance of the estimated parameters was determined using Student's t-test. The experimental results and the rate parameters obtained using the proposed compartment model suggest that in addition to the earlier reported reasons, the invasion or diffusion of PpIX from the surrounding tissues to the tumor tissues after photoirradiation might also contribute to the reappearance of PpIX after PDT.