Paeoninol and paeonin C, oligostilbene and monoterpene galactoside, have been isolated from the methanolic extract of the fruits of
Paeonia emodi. Their structures have been assigned on the basis of ...spectral analysis including 1D and 2D NMR techniques. In addition, 4-hydroxybenzoic acid
3, gallic acid
4 and methyl gallate
5 have also been reported for the first time from this species. Compounds
1 and
2 have displayed potent inhibitory potential against enzyme lipoxygenase in a concentration-dependent fashion with the IC
50 values 0.77 and 99.5 μM, along with ABTS
·+ radical quenching activity with IC
50 values of 147.5 and 498.2 μM, respectively.
Paeoninol and paeonin C, oligostilbene and monoterpene galactoside, have been isolated from the methanolic extract of the fruits of
Paeonia emodi. Their structures have been assigned on the basis of spectral analysis including 1D and 2D NMR techniques.
A molecular graph can be transformed using map operations, one of these, named Capra, being defined by Diudea (2005). Topological indices are closely related to the toxicological, physicochemical, ...pharmacological properties of a chemical compound. These topological indices correlate certain physico-chemical properties like boiling point, stability and strain energy of chemical compounds. In this paper, we focus on the Silicate SiO2 layer structure and the structure of Capra-designed planar benzenoid series , (). We determined Zagreb type indices, Forgotten index, Augmented index and Balaban index for these structures.
Copper-based compounds are promising entities for target-specific next-generation anticancer and NSAIDS therapeutics. In lieu of this, benzimidazole scaffold plays an important role, because of their ...wide variety of potential functionalizations and coordination modes. Herein, we report three copper complexes 1-3 with benzimidazole-derived scaffolds, a biocompatible molecule, and secondary ligands viz, 1-10-phenanthroline and 2,2'-bipyridyl. All the copper complexes have been designed, synthesized and adequately characterized using various spectroscopic techniques. In-vitro, human serum albumin (HSA) binding was also carried out using fluorescence technique and in-silico molecular modeling studies, which exhibited significant binding affinities of the complexes with HSA. Furthermore, copper complexes 1-3 were tested for biological studies, i.e., anticancer as well as NSAIDS. In vitro cytotoxicity results were carried out on cultured MCF-7 cell lines. To get the insight over the mechanism of action, GSH depletion and change in lipid peroxidation were tested and thus confirmed the role of ROS generation, responsible for the cytotoxicity of the complexes 1-3. Moreover, the copper complexes 1-3 were tested for potential to act as NSAIDS on albino rats and mice in animal studies in-vivo. Additionally, we also predicted the mechanism of action of the copper complexes 1-3 using molecular modeling studies with COX-2 inhibitor.
Wind energy, as a renewable resource, is the most rapidly growing source that produces electrical energy using wind turbines. Such a wind energy conversion system is both economical and is ...environmental friendly. It requires understanding of wind conditions at the site under study. With this intent, wind characteristics of Jhampir (district Thatta Sindh, Pakistan) are investigated and wind energy potential is determined. The study is conducted using 10-min averaged wind speed data obtained from Alternate Energy Development Board of Pakistan for a period of three years (2007–2010). Monthly, seasonal, and yearly analysis is performed by fitting measured wind speed data to a Weibull distribution function. Weibull shape and scale parameters are determined numerically using Maximum Likelihood Method, Modified Maximum Likelihood Method, and Energy Pattern Factor Methods. The suitability of the fit is assessed using goodness-of-fit tests, such as, Root Mean Square Error, Coefficient of Determination (R2), and Chi-Square (χ2) tests. In all three data analysis periods, RMSE values varied between 10−2 and 10−4. Similarly, R2 values varied between 0.989 and 0.996 and χ2-test between 10−4 and 10−8. For entire data set, all the tests showed better performance of Maximum Likelihood and Modified Maximum Likelihood Methods compared to Energy Pattern Factor. In case of monthly analysis, Maximum Likelihood Method performed better compared to Modified Maximum Likelihood Method and Energy Pattern Factor according to root mean square error and χ2 tests results. Seasonal performance of all the methods is found to be similar with marginal superiority of MLM over other methods. A very good agreement is observed between standard deviation values for measured wind speed data distribution and fitted Weibull distribution using Maximum Likelihood Method estimator. Additionally, to understand the optimum directional efficiency, directional wind power densities are calculated. Finally, a wind turbine is used to the seasonal and yearly wind speed data to determine the actual wind energy potential of the site. Extracted wind energy values for four seasons are found to be 1691, 2851, 4572, and 916 kWh with an annual yield of 10054 kWh. Wind energy values obtained for different periods and directions suggest that Jhampir is a suitable site for developing the wind power plant.
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•Weibull function is used to analyze wind speed data.•Suitability is assessed using well known methods RMSE, R2, and goodness-of-fit.•Directional power densities are calculated to find optimum directional efficiency.•Annual yield of 10054.27 kWh may be realized from a 2500 kW rated wind turbine.•The site under investigation is found to be suitable for wind farm development.
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•UV-visible and steady-state fluorescence demonstrated the static kind of quenching mechanism.•Doxofylline binding at the subdomain IB (site III) of BSA was confirmed by in vitro and ...in silico analysis.•The thermodynamic study revealed the main contribution of the hydrogen bonding and van der Waal forces.•Conformational and micro-environmental changes were evident from 3-D fluorescence and circular dichroic spectroscopy in the BSA after binding with doxofylline.•The influence of vitamins and metal ions on the binding affinity of doxofylline to BSA was also studied.
Insight into the mechanistic binding of bovine serum albumin (BSA) with doxofylline can layout pivotal enlightenment with relevance to pharmacokinetics and pharmacodynamics properties. Herein, many spectroscopic techniques and computational methods had been employed to interpret the structural and binding dynamics of BSA-doxofylline interaction. Doxofylline quenched the intrinsic fluorescence of BSA by static quenching. The stoichiometry and the binding constant of the BSA-doxofylline complex were 1:1 and in the order of 103 M−1. It was also concluded that the binding process was spontaneous and exothermic, primarily based on the thermodynamic study. Circular dichroism and three-dimensional excitation-emission matrix fluorescence results concluded pronounced conformational and microenvironmental changes in BSA structure on binding with doxofylline. The influence of metal ions and vitamins on the binding affinity of the BSA-doxofylline system were also explored. The in vitro findings were further supported by in silico analysis. With a score value of −6.25 kcal/mol, molecular docking showed strong interactions. Molecular dynamics simulation interpretation also suggested the stable binding with lower deviation in the values of RMSD and RMSF obtained by uninterrupted long simulation run. These studies will propose the optimum potency of distribution of the doxofylline into the bloodstream for asthma treatment.
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