Journal of Mathematical Chemistry - Large collections of molecules (chemical libraries) are nowadays routinely screened in the process of designing drugs for specific ailments. Chemical and... 相似文献
In the present work, Cr doped tellurium dioxide nanostructures (CTO NS)(1 wt %, 6 wt %, 8 wt % and 12 wt %) synthesized by co precipitation method and characterized by CV, UV-Visible, SEM, XRD, XPS spectroscopic analysis. Electron beam deposited thin film of CTO NS having 12 wt % of Cr exhibited EGFET-pH sensitivity of 62.03 mV/pH at 250 °C in buffer solutions of pH 6–12, linearity 0.9345, drift rate of 1.12 mV/h and deviation of 0.01145 as compared with 1 wt %, 6 wt % and 8 wt % of CTO NS. 相似文献
We describe herein a catalytic, enantioselective process for the synthesis of 4H‐chromenes which are important structural elements of many natural products and biologically active compounds. A sequence comprising a conjugate addition of β‐diketones to in situ generated ortho‐quinone methides followed by a cyclodehydration reaction furnished 4‐aryl‐4H‐chromenes in generally excellent yields and high optical purity. A BINOL‐based chiral phosphoric acid was employed as a Brønsted acid catalyst which converted ortho‐hydroxy benzhydryl alcohols into hydrogen‐bonded ortho‐quinone methides and effected the carbon–carbon bond‐forming event with high enantioselectivity. 相似文献
In the present work, molecular docking of the chalcone analogues with receptor EGFR carried out using erlotinib as reference drug is reported. About 15 chalcone analogues were analyzed CHL(1–15). Molecules CHL2, CHL3, CHL9, CHL11, and CHL15 found strong affinity for receptor EGFR exhibiting binding energies ??7.7 kcal/mol, ??7.5 kcal/mol, ??7.6 kcal/mol, ??7.9 kcal/mol, and ??8.1 kcal/mol, respectively, when erlotinib a reference drug exhibits binding energy ??7.6 kcal/mol. Toxicity for molecules was assessed against the cytochromes P450 (CYP) and P-gp using Swiss ADMET. Molecule CHL9 could be a suitable lead compound inhibitor to CYP1A2 followed by CHL2 inhibitor of CYP1A2 and CYP2C9 and CHL15 with a most stable binding affinity of ??8.1 kcal/mol, inhibiting CYP1A2, CYP2C19, and CYP2D6. CHL3 has a binding affinity of ??7.5 kcal/mol, inhibiting all the 05 CYP enzymes (CYP1A2, CYP2C19, CYP2C9, CYP2D6, and CYP3A4). CHL11 has a binding affinity of ??7.9 kcal/mol, inhibiting CYP1A2, CYP2C19, and CYP2C9. Considering inhibition of CYP family enzymes by molecules, further here we have perform the enrichment analysis to these CYP family enzymes and reported the metabolic pathways which were probably affected by inhibition of these enzymes using EnrichR online enrichment analysis server. The current predictions over these 15 chalcone derivatives will be needed to further investigate in vivo and in vitro conditions to identify the optimum therapeutic efficacy and least toxicity.
Understanding of the fundamental mechanisms involved in the decomposition of 1,3,5-trinitro-1,3,5-triazinane (RDX) still represents a major challenge for the energetic materials and physical (organic) chemistry communities mainly because multiple competing dissociation channels are likely involved and previous detection methods of the products are not isomer selective. In this study we exploited a microsecond pulsed infrared laser to decompose thin RDX films at 5 K under mild conditions to limit the fragmentation channels. The subliming decomposition products during the temperature programed desorption phase are detected using isomer selective single photoionization time-of-flight mass spectrometry (PI-ReTOF-MS). This technique enables us to assign a product signal at m/z=42 to ketene (H2CCO), but not to diazomethane (H2CNN; 42 amu) as speculated previously. Electronic structure calculations support our experimental observations and unravel the decomposition mechanisms of RDX leading eventually to the elusive ketene (H2CCO) via an exotic, four-membered ring intermediate. This study highlights the necessity to exploit isomer-selective detection schemes to probe the true decomposition products of nitramine-based energetic materials. 相似文献
Propolis, also known as bee-glue, is a resinous substance produced by honeybees from materials collected from plants they visit. It contains mixtures of wax and bee enzymes and is used by bees as a building material in their hives and by humans for different purposes in traditional healthcare practices. Although the composition of propolis has been shown to depend on its geographic location, climatic zone, and local flora; two largely studied types of propolis: (i) New Zealand and (ii) Brazilian green propolis have been shown to possess Caffeic Acid Phenethyl Ester (CAPE) and Artepillin C (ARC) as the main bioactive constituents, respectively. We have earlier reported that CAPE and ARC possess anticancer activities, mediated by abrogation of mortalin-p53 complex and reactivation of p53 tumor suppressor function. Like CAPE, Artepillin C (ARC) and the supercritical extract of green propolis (GPSE) showed potent anticancer activity. In this study, we recruited low doses of GPSE and ARC (that did not affect either cancer cell proliferation or migration) to investigate their antistress potential using in vitro cell based assays. We report that both GPSE and ARC have the capability to disaggregate metal- and heat-induced aggregated proteins. Metal-induced aggregation of GFP was reduced by fourfold in GPSE- as well as ARC-treated cells. Similarly, whereas heat-induced misfolding of luciferase protein showed 80% loss of activity, the cells treated with either GPSE or ARC showed 60–80% recovery. Furthermore, we demonstrate their pro-hypoxia (marked by the upregulation of HIF-1α) and neuro-differentiation (marked by differentiation morphology and upregulation of expression of GFAP, β-tubulin III, and MAP2). Both GPSE and ARC also offered significant protection against oxidative stress and, hence, may be useful in the treatment of old age-related brain pathologies. 相似文献
Physics of the Solid State - The temperature–frequency spectra of the complex dielectric permittivity of the LuFe2O4 multiferroics have been studied in the temperature range 100–400 K... 相似文献
The present work deals with the computation of the gas-solid two-phase flow pressure drop across thin and thick orifices for a vertically downward flow configuration at the higher limits of a dilute phase flow situation(0.01≤αs,in≤0.10).The Eulerian-Eulerian(two-fluid)model has been used in conjunction with the kinetic theory of granular flow with a four-way coupling approach.The validation of the solution process has been performed by comparing the computational result with the existing experimental data.It is observed that the two-phase flow pressure drop across the orifice increases with an increase in the thickness of the orifice,and the effect is more prominent at higher solid loading.The pressure drop is found to increase with an increase in the solid volume fraction.An increase in the Reynolds number or the area ratio increases the pressure drop.An increase in the size of the particles reduces the pressure drop across the orifice at both small and relatively large solid volume fractions.Finally,a two-phase multiplier has been proposed in terms of the relevant parameters,which can be useful to evaluate the gas-solid two-phase flow pressure drop across the orifice and can subsequently help to improve the system performance. 相似文献