Exploring quantum computational, molecular docking, and molecular dynamics simulation with MMGBSA studies of ethyl-2-amino-4-methyl thiophene-3-carboxylate.

2-aminothiophenes derivative, Ethyl-2-amino-4-methyl thiophene-3-carboxylate (EAMC) has been synthesized, characterized, and investigated quantum chemically. It was experimentally investigated by different spectroscopic methods like- NMR (1H-NMR and 13C-NMR), FT-IR, and UV-Visible. B3LYP method and 6-311++G(d,p) basis set were employed for optimization of molecular structure and calculation of wave numbers of normal modes of vibrations and various other important parameters. Calculated bond lengths and angles were compared with the experimental bond lengths and Bond Angle Parameters. Optimized bond parameters and experimental bond parameters were found in good agreement. Complete potential energy distribution assignments were done successfully by VEDA. The HOMO/LUMO energy gap emphasizes adequate charge transfer happening within the molecule. A study of donor-acceptor interconnections was done via NBO analysis. MEP surface analysis was done to demonstrate charge distribution and reactive areas qualitatively in the molecule. The degree of relative localization of electrons was analyzed via ELF Diagram. The Fukui function analysis showed possible sites for attacks by different substituents. By using the TD-DFT method and PCM solvent model, the UV-Vis spectrum (gas, methanol, DMSO) and the maximum absorption wavelength was computed and compared with experimental data. 3D and 2D intermolecular interactions in the crystal were analyzed via Hirshfeld surface analysis and fingerprint plots reveal that the EAMC crystal was stabilized by H--H/H--H/C--H bond formation. The molecular docking was done with 7 different protein receptors on the molecule to find the best ligand-protein interactions. Molecular dynamic simulations and MMGBSA calculations were also carried out to find out the best binding of the ligand with the protein.Communicated by Ramaswamy H. Sarma.

Enhance photoluminescence properties of Ca-Eu:Y2O3@SiO2 core-shell nanomaterial for the advanced forensic and LEDs applications.

The divalent (Ca2+)-doped Eu:Y2O3@SiO2 core-shell luminescent nanophosphors have been synthesised by a cost-effective combustion technique. Various characterizations were carried out to confirm the successful formation of the core-shell structure. The TEM micrograph reveals the thickness of the SiO2 coating over Ca-Eu:Y2O3 as ∼25 nm. The optimal value of silica coating over the phosphor has been obtained as 10 vol%(TEOS) of SiO2, with this value increasing fluorescence intensity by 34 %. Phosphor exhibits CIE coordinates as x = 0.425, y = 0.569 and a CCT value as ∼2115 K with color purity and the respective CRI of 80 % and 98 %, respectively, which make the core-shell nanophosphor suitable for warm LEDs, and other optoelectronic applications. Further, the core-shell nanophosphor has been investigated for the visualisation of latent finger prints and as security ink. The findings point towards the prospective future application of nanophosphor materials for anti-counterfeiting purposes and latent finger prints for forensic purposes.

Tunable photoluminescence and energy transfer of Eu3+,Ho3+-doped Ca0.05Y1.93-xO2 nanophosphors for warm white LEDs applications.

A series of Eu3+ ions doped Ca0.05Y1.93-xO3:0.02Ho3+ (CYO:Ho3+,xEu3+) nanophosphors having multicolour tuneability have been synthesised by following a simplistic solution combustion approach. The synthesised samples have been characterised by employing X-ray diffraction (XRD), Transmission electron microscope (TEM), and Fourier transforms infrared spectroscopy (FTIR). The optical properties have been engrossed by UV-visible and photoluminescent excitation and emission spectra, and decay lifetimes measurements. The characteristic emission, which occurs due to the f-f transition of Ho3+ and Eu3+ has been observed in emission spectra with excitation of 448 nm. By adjusting the doping ratio of Ho3+/Eu3+, the as-synthesized nanophosphor accomplishes multicolour tunability from green-yellow to red. Emission spectra and decay lifetime curve recommend dipole-dipole interaction causes energy transfer from Ho3+ → Eu3+. The energy transfer process from Ho3+ to Eu3+ has been confirmed through electric dipole-dipole interaction with critical distance 15.146 Å. Moreover, temperature dependent emission spectra show the high thermal stability with an activation energy ⁓ 0.21 eV, with the quantum efficiency of 83.6%. CIE coordinate illustrates that the singly doped Ho3+ and Eu3+ lie in the green and red region, respectively, while the as-synthesized CYO:Ho3+,xEu3+shows tunability from green to red with low CCT and high colour purity values. Hence, the CYO:Ho3+,xEu3+nanophosphor may be a near-UV excited multicolour colour-tunable pertinent candidate with potential prospects for multicolour- display and near-ultraviolet lighting applications.

Morpho-toxicology of chlorpyrifos to prolactin cells of a freshwater catfish, Heteropneustes fossilis / Morfotoxicologia de clorpirifos para as células de prolactina de bagre de água doce Heteropneustes fossilis

In the present study, an organophosphorus compound Coroban (active ingredient chlorpyrifos ­ E.C. 20%) was used. In short-term exposure the fish were subjected to 0.8 of 96h LC50 value of chlorpyrifos (1.76 mg L-1) for 96h. In long-term exposure the experiment was performed for 28 days by using 0.2 of 96h LC50 value of chlorpyrifos (0.44 mg L-1). Fish were killed on each time intervals from control and experimental (chlorpyrifos) groups after 24, 48, 72, and 96h in short-term exposure and after 7, 14, 21, and 28 days in long-term experiment. Blood samples were collected and sera were analyzed for calcium. Pituitary glands were fixed for histological studies and stained with Herlant tetrachrome and Heidenhain's azan techniques. Short-term exposure of chlorpyrifos caused decrease in the serum calcium levels. No change was noticed in the prolactin cells of chlorpyrifos treated fish. Long-term treatment with chlorpyrifos provoked hypocalcemia. The prolactin cells of treated fish exhibited slight degranulation after 21 days whereas the nuclear volume remained unchanged. After 28 days, the prolactin cells exhibited further degranulation and the nuclear volume recorded an increase. Cytolysis and vacuolization were also visible.

No estudo presente, o composto organofosforo Coroban (ingrediente ativo clorpirifo ­ E.C. 20%) foi usado. Na exposição a curto prazo os peixes foram submetido a 0,8 de valor LC50 de 96h de clorpirifo (1,76 mg L-1) durante 96h. Na exposição a longo prazo o experimento foi executado durante 28 dias usando 0,2 de valor LC50 de 96h de clorpirifos (0,44 mg L-1). Os peixes foram mortos a cada intervalo dos grupos controle e experimental (clorpirifos) após 24, 48, 72, e 96h em exposição a curto prazo e após 7, 14, 21, e 28 dias no experimento a longo prazo. As amostras de sangue foram colhidas e o soro foi analisado para cálcio. As glândulas pituitárias foram fixadas para estudos histológicos e colorido por tetracromo de Herlant e por técnicas de azan do Heidenhain. A exposição a curto prazo do clorpirifo diminuiu os níveis de cálcio no soro. Nenhuma mudança foi observada nas células de prolactina nos peixes tratados com clorpirifo. O tratamento a longo prazo com clorpirifo causou hipocalcemia. As células de prolactina dos peixes tratados mostraram uma leve degranulação após 21 dias ao passo que o volume nuclear permaneceu inalterado. Depois de 28 dias, as células de prolactina mostraram mais degranulação e o volume nuclear registrou um aumento. Citólise e vacuolização também eram visíveis.

Histological alterations in the ultimobranchial gland of teleost Heteropneustes fossilis in response to chlorpyrifos treatment.

In this study, an experiment was performed on Heteropneustes fossilis for short-term (1.76 mg/L chlorpyrifos, i.e., 0.8 of 96-h LC50) and long-term (0.44 mg/L chlorpyrifos, i.e., 0.2 of 96-h LC50) exposure. The fish were sacrificed after 24, 48, 72 and 96 h in the short-term experiment and after 7, 14, 21 and 28 days in the long-term experiment. On these intervals, blood was collected and analysis of serum calcium was done. Ultimobranchial glands were also fixed for histological study. The serum calcium levels of H. fossilis exhibit a decline after 24 h following exposure to chlorpyrifos. This decrease continues until the end of the experiment (96 h). The serum calcium levels of chronically exposed fish exhibit a decrease on day 7. Thereafter, the levels continue to fall progressively until the end of the experiment (28 days). The ultimobranchial gland of chlorpyrifos treated fish exhibits no histological change up to 48 h. After 72 h, there is a decrease in the staining response of cytoplasm of the ultimobranchial cells. The nuclear volume of these cells is slightly decreased. After 96 h following chlorpyrifos exposure, these changes become exaggerated. In chlorpyrifos-treated fish there is no change in the histological structure of the ultimobranchial gland up to 14 days. After 21 days, the cytoplasm of ultimobranchial cells stain feebly and the nuclear volume of these cells exhibits a decrease. Following 28 days treatment, the nuclear volume of these cells records a further decrease and the gland depicts vacuolization and degeneration at certain areas.

Benzyl isothiocyanate sensitizes human pancreatic cancer cells to radiation therapy.

Increase in systemic toxicity and resistance are the major drawbacks of radiation therapy in the treatment of pancreatic cancer. We have shown previously that BITC inhibits the growth of human pancreatic cancer cells and induces apoptosis. Here we determined whether BITC could sensitize BxPC-3 cells and increase the therapeutic potential of gamma-irradiation. Cells were pretreated with 2.5 microM BITC for 24h followed by exposure to 5 Gy of gamma-irradiation and were allowed to grow for another 24 or 48 h before being analyzed. Combination of BITC and gamma-irradiation significantly reduced survival of cells and caused significantly enhanced arrest of cells in G2/M phase as compared to cells exposed to gamma-irradiation alone. G2/M arrest was associated with DNA damage leading to the phosphorylation of ATR (Ser-428), Chk2 (Thr-68), Cdc25C (Ser-216), Cdk-1 (Tyr-15) and induction of p21Waf1/Cip1. However, combination treatment after 48 h caused 2.8-fold increase in apoptosis in BxPC-3 cells. Apoptosis at 48 h was associated with NF-kappa B inhibition and p38 activation. Taken together, results of the present study suggest that the apoptosis-inducing effect of gamma-irradiation can be increased by BITC.