Abstract
The third-generation (3G) gravitational wave (GW) detectors such as the Einstein Telescope or Cosmic Explorer are expected to play an important role in cosmology. With the help of 3G ...detectors, we will be able to probe large-scale structure features such as baryon acoustic oscillations (BAO), galaxy bias, etc. We explore the possibility to do precision cosmology, with the 3G GW detectors by measuring the angular BAO scale using localization volumes of compact binary merger events. Through simulations, we show that with a 3G detector network, by probing the angular BAO scale using purely GW observations, we can constrain the Hubble constant for the standard model of cosmology (ΛCDM) with 90% credible regions as
H
0
=
59.4
−
17.7
+
33.9
km
s
−
1
Mpc
−
1
. When combined with BAO measurements from galaxy surveys, we show that it can be used to constrain various models of cosmology such as parameterized models for dark energy equations of state. We also show how cosmological constraints using BAO measurements from GW observations in the 3G era will complement the same from spectroscopic surveys.
Ground-state intermolecular donor–acceptor complex (MCPNTf
2
-MN; 1:1) is formed between
π
-electron of 1-methyl-naphthalene (MN) as solute (electron-rich) and
π
+
electron of ...1-methyl-4-cyanopyridinium bis((trifluoromethyl)sulfonyl)amide (MCPNTf
2
) as solvent (electron deficient), observed in solid state. Intermolecular charge-transfer (IMCT) band is observed, indicating the formation of stable MCPNTf
2
-MN complex. The IMCT process of MCPNTf
2
-MN complex depends on relative strength of
π
–
π
+
stack between cation of MCPNTf
2
IL and aromatic unit of MN. From DFT studies, it is clear that the geometry and interactions in MCPNTf
2
-MN complex are also influenced by NTf
2
anion. This solute–solvent interaction shows the deviation of inertness nature of MCPNTf
2
IL. AIM analysis, electron localization function (ELF) and localized orbital locator (LOL) surface maps are obtained to achieve information regarding intermolecular interactions in the complex. Hirshfeld surface analysis and its fingerprint maps are used to identify pairwise interactions between atoms in order to avail molecular packing of the complexes from crystallographic data. NCI plots display combination of specific atom–atom interactions through hydrogen bond and vdW interactions. AIMD study shows that the complex attains a lower energy of − 2630.72 hartree at 125 and 445 fs.
Curcumin is one of the important naturally occurring compounds having several medicinal properties such as: antiviral, antioxidant, antifibrotic, antineoplastic as well as anti-inflammatory. ...SARS-CoV-2 has emerged as infectious virus, which severely infected a large number of people all over the world. Many efforts have been made to prepare novel antiviral compound, but it is still challenging. Naturally occurring compound, curcumin, can be used as an alternative to antiviral compound against SARS-CoV-2. Its effect against SARS-CoV-2 is already highlighted in the literature. But the quantitative study of its interaction with various precursors of SARS-CoV-2 is not reported till date. This paper reports the interaction of curcumin with angiotensin-converting enzyme2, transmembrane serine protease 2, 3-chymotrypsin-like protease and papain-like protease through molecular docking and quantum chemistry calculations to achieve quantitative understanding of underlying interactions. Here the conformational flexibility of curcumin is also highlighted, which helps it to accommodate in the four different docking sites. The study has been performed using calculations of geometrical parameter, atomic charge, electron density, Laplacian of electron density, dipole moment and the energy gap between highest occupied and lowest unoccupied molecular orbitals. The non- -covalent interaction (NCI) analysis is performed to visualize the weak interaction present in the active sites. Combinedly molecular docking and detailed quantum chemistry calculations revealed that curcumin can be adopted as a potential multiple-target inhibitor against SARS-CoV-2.
Diabetes prevalence has been predicted to reach 578 million worldwide in 2030 and is estimated to increase by 51% (700 million) in 2045. Type 2 diabetes mellitus (T2DM) is frequently associated with ...various cardiovascular (CV) risk factors secondary to associated dyslipidemias and good glycemic control is key for the prevention of long-term CV complications; this study was conducted to assess present glycemic status and lipid profile of the population residing in a rural tribal locality of Jharkhand (India).
This cross-sectional study was conducted as a project for Fellowship in diabetes course by the Department of Endocrinology, DEDU, CMC Vellore. Whole blood and sera were analyzed for fasting blood sugar (FBS), glycated-hemoglobin (HbA1c), total cholesterol (CH), triglycerides (TGs), high-density-lipoprotein-cholesterol (HDL-C), low-density-lipoprotein-cholesterol (LDL-C), and very-low-density-lipoprotein-cholesterol (VLDL-C). A correlation test of HbA1c with lipid ratios and individual lipid indexes was done.
The mean Hb1Ac level was uncontrolled as 7.24 ± 1.80 and, interestingly, was marginally higher 7.31 ± 1.92 Vs 6.92 ± 1.16 in patients with T2DM <5 years as compared to those with T2DM >5 years. Mixed dyslipidemias were common with abnormal TG, LDL, VLDL, HDL, and total CH values. Hb1Ac levels showed a significant positive correlation with serum CH, TG, LDL, and VLDL levels, while a significant negative correlation with HDL levels in the study.
Apart from being a reliable indicator of long-term glycemic control, HbA1c can also be used as a surrogate marker of dyslipidemia, and thus early diagnosis and treatment of dyslipidemia can prevent life-threatening cardiovascular complications that can be particularly useful in resource-poor rural tribal locality settings.
Celotno besedilo
Dostopno za:
DOBA, IZUM, KILJ, NUK, PILJ, PNG, SAZU, UILJ, UKNU, UL, UM, UPUK
Transition metal-free organic transformations using K2S2O8 is one of the most efficient methods for the formation of carbon–carbon/carbon–heteroatom bond in organic synthesis. K2S2O8-mediated ...transformations provide a cost-effective and green method for these type of transformations. In addition, these reaction methods are alternatives for many metal-mediated/catalyzed reactions. This article mainly describes the recent advances in K2S2O8-mediated cyclization/coupling reactions via oxidative transformation in organic synthesis in the last few years.
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•Solvent specific ground state and excited state aggregates of BISCH molecule in solution.•The effect of solvent on aggregation process is explained on the basis of solute–solute ...interaction.•The effect of molecular geometry depending upon interaction sites of BISCH with solvent is discussed.•AIM, ELF, LOL, ALIE, MESP and NCI show the contribution of hydrogen bonding interaction for their stability.•AIMD demonstrates nature and properties of non-covalent interactions for stabilizing the nano-aggregated system.
Herein, we have demonstrated the solvent specific ground state and excited state aggregates of the molecule ((1E,2E)-1,2-bis((E)-3-phenylallylidene)hydrazine: BISCH) in solution. The nature of aggregation at ground state and excited state is different in H2O solvent. The rate of aggregation in water is calculated from steady state absorption and fluorescence spectroscopy respectively. Excited state fluorescence behaviour contributed from aggregates and non-aggregates species have been identified by time resolved fluorescence spectroscopy in H2O. Aggregation is highly sensitive towards solvent polarity and nature of solvent. The effect of solvent on aggregation process has been discussed and explained on the basis of relative change of hydrophobic and hydrophilic interaction of solute-solvents in solution. Further, J-type aggregation of BISCH is also observed in H2O. Further, using 1st order aggregation kinetic model for ground and excited state,) aggregation rate constant has been calculated and found to 8.0x10-4s−1 ((kagg@312 nm) and 1.2x10-4s−1 (kagg@413 nm) respectively. Effect on molecular geometry depending upon Interaction sites of BISCH and solvent molecule is also discussed with the results from DFT calculation. NBO, NCI, DOS, MESP along with various topological analysis are performed for BISCH in water. For BISCH…water molecular system, NBO interaction is observed due to delocalization of lone pair of O35 and N36 to antibonding of H37-O38 and H40-O41, respectively. ELF, LOL, AIM and ALIE calculation are employed to locate the site and magnitude of hydrogen bonding interactions. The AIMD study for BISCH in water shows minimum of the total energy between 125 and 175 fs and 225–275 fs. N…H-O hydrogen bonding interactions such as N36-H40 and N35-H37 varies from 1.8 to 2.6 Å during the molecular dynamics simulation.
COVID-19 disease is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which originated in Wuhan, China and spread with an astonishing rate across the world. The transmission ...routes of SARS-CoV-2 are still debated, but recent evidence strongly suggests that COVID-19 could be transmitted via air in poorly ventilated places. Some studies also suggest the higher surface stability of SARS-CoV-2 as compared to SARS-CoV-1. It is also possible that small viral particles may enter into indoor environments from the various emission sources aided by environmental factors such as relative humidity, wind speed, temperature, thus representing a type of an aerosol transmission. Here, we explore the role of relative humidity in airborne transmission of SARS-CoV-2 virus in indoor environments based on recent studies around the world. Humidity affects both the evaporation kinematics and particle growth. In dry indoor places i.e., less humidity (＜ 40% RH), the chances of airborne transmission of SARS-CoV-2 are higher than that of humid places (i.e., ＞ 90% RH). Based on earlier studies, a relative humidity of 40-60% was found to be optimal for human health in indoor places. Thus, it is extremely important to set a minimum relative humidity standard for indoor environments such as hospitals, offices and public transports for minimization of airborne spread of SARS-CoV-2.
Nanocrystal heterostructures are one of the frontline energy materials widely known for enhancing the rate of photocatalysis and tuning optical properties and are also used in photovoltaics. These ...nanostructures where two crystalline nanomaterials are placed together in a single building block and share lattices are extensively studied for chalcogenide semiconductors and metal oxides but limited for recently emerged perovskite nanocrystals. Due to differences in the crystal bonding nature, interface chemistry, and also the formation mechanism, some constraints are present in designing common reaction pathways for the simultaneous formation of perovskites and chalcogenides or similar nanocrystals sharing common lattice planes. Hence, more fundamental understanding of both nucleation and growth of both materials is required for inducing heteronucleations of one on the surface of another. Literature reports also revealed that epitaxial growth of lead halide perovskites with nonhalide or chalcogenide colloidal 0D nanocrystals could not be established yet. Hence, the field remains challenging, and more investigations on both experimental as well as theoretical studies are timely required. Keeping these in mind, in this perspective the state-of-the-art issues related to the formation of all inorganic halides and nonhalide heterostructures formed with epitaxial relations are discussed. At the beginning, the chemistry of these nanocrystals with similarities and dissimilarities in their nature and examples of different heterostructures are summarized, and then, different synthetic possibilities for overtaking the hurdles and designing such heterostructures are proposed.
Herein, a simpler-viable methodology for the surface decoration of pear fruit derived graphene aerogel (GA) via cadmium sulfide (CdS) has been presented. GA can be easily synthesized from bio-mass, ...which provide an economic advantage. Surface decoration via CdS imparts photocatalytic activities in functionalized graphene aerogels (f-GA). CdS-f-GA is being explored here as a photocatalyst for the degradation of a toxic azo dye named Congo red in the presence of sunlight. The rate and mechanism associated with photodegradation were analyzed by performing kinetics and radical trap-based quenching experiments. Nuclear magnetic resonance and fourier transform infrared spectroscopy analyses of the control and photodegraded products were performed to ensure the degradation of the organic framework of Congo red. Additionally, the real-life applicability of CdS-f-GA was also analyzed by degrading the dye in different types of industrial samples (via the method of external spiking), which can advance its practical relevance.
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•Cadmium sulfide decorated Biomass-derived graphene aerogel was synthesized.•CdS-f-GA used for the sunlight-assisted photodegradation of toxic Congo red dye.•Kinetic modeling, radical-trapping and photodegraded product analysis were performed.•Real-life application of CdS-f-GA for treatment of spiked industrial wastewater.
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